N-(isoquinolin-1-yl)-4-(1,4-oxazepan-4-ylmethyl)benzamide

• ChemBase编号: 642243
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N(c1nccc2c1cccc2)C(=O)c1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCOCCC1)Nc1nccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-22(24-21-20-5-2-1-4-18(20)10-11-23-21)19-8-6-17(7-9-19)16-25-12-3-14-27-15-13-25/h1-2,4-11H,3,12-16H2,(H,23,24,26)
• InChIKey: MFMASHPULSSIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-1-yl)-4-(1,4-oxazepan-4-ylmethyl)benzamide
• IUPAC传统名: N-(isoquinolin-1-yl)-4-(1,4-oxazepan-4-ylmethyl)benzamide
• 别名: N-isoquinolin-1-yl-4-(1,4-oxazepan-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.941431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6491533
• LogD (pH = 7.4): 2.42284
• Log P: 3.2142484
• 摩尔折射率: 108.6809 cm^3
• 极化性: 42.117012 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4