4-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 585706
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN(Cc1n[nH]c(c1)C1CC1)C)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H31N5O3/c1-32(17-21-13-25(31-30-21)19-7-8-19)15-18-6-9-26-20(12-18)16-33(10-11-36-26)28(35)23-14-27(34)29-24-5-3-2-4-22(23)24/h2-6,9,12-13,19,23H,7-8,10-11,14-17H2,1H3,(H,29,34)(H,30,31)
• InChIKey: XPUSYBPRJDOHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[7-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.554132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0019171
• LogD (pH = 7.4): 2.3216755
• Log P: 2.449906
• 摩尔折射率: 139.8118 cm^3
• 极化性: 52.595406 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.71
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6