N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide

• ChemBase编号: 480727
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C1N(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H25N3O/c1-21-12-5-3-4-9-18(21)19(23)22(2)14-16-8-6-7-15-13-20-11-10-17(15)16/h6-8,10-11,13,18H,3-5,9,12,14H2,1-2H3
• InChIKey: SOOVCTRAFNZXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,1-dimethylazepane-2-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.65737617
• LogD (pH = 7.4): 1.1988678
• Log P: 2.3117309
• 摩尔折射率: 93.0825 cm^3
• 极化性: 37.401646 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3