N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 763638
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CCCCC1)CCC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCC1=O)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H25N3O2/c1-22(15-17-7-5-6-16-14-21-11-9-18(16)17)19(24)10-13-23-12-4-2-3-8-20(23)25/h5-7,9,11,14H,2-4,8,10,12-13,15H2,1H3
• InChIKey: BVOCUXVPRVOBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-(2-oxo-1-azepanyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2753038
• LogD (pH = 7.4): 1.3832679
• Log P: 1.3848871
• 摩尔折射率: 97.6621 cm^3
• 极化性: 38.88598 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5