3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 786408
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H36N4O3/c1-18-23(19(2)27-26-18)7-9-25(30)29-11-12-32-24-8-6-20(13-22(24)16-29)14-28-10-4-5-21(15-28)17-31-3/h6,8,13,21H,4-5,7,9-12,14-17H2,1-3H3,(H,26,27)
• InChIKey: OGCITWRVCYKFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0255235
• LogD (pH = 7.4): 0.6109184
• Log P: 2.131105
• 摩尔折射率: 127.855 cm^3
• 极化性: 48.67374 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.26
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6