1-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 361552
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N5O2/c1-19-25(24-5-3-4-6-26(24)30-19)15-29(35)34-11-12-36-28-10-7-20(13-22(28)17-34)16-33(2)18-23-14-27(32-31-23)21-8-9-21/h3-7,10,13-14,21,30H,8-9,11-12,15-18H2,1-2H3,(H,31,32)
• InChIKey: WULLVGAWYYNXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-({4-[(2-methyl-1H-indol-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.07056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1718707
• LogD (pH = 7.4): 3.4916296
• Log P: 3.6198602
• 摩尔折射率: 142.9878 cm^3
• 极化性: 55.42562 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -5.81
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7