N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)isoquinoline-5-carboxamide

• ChemBase编号: 644157
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1ccnc2)C1CCCc2c1cccc2
• InChI: InChI=1S/C21H20N2O/c1-23(20-11-5-7-15-6-2-3-9-18(15)20)21(24)19-10-4-8-16-14-22-13-12-17(16)19/h2-4,6,8-10,12-14,20H,5,7,11H2,1H3
• InChIKey: WHJMKJWQXCMWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)isoquinoline-5-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)isoquinoline-5-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7412367
• LogD (pH = 7.4): 3.7561147
• Log P: 3.7563086
• 摩尔折射率: 96.0175 cm^3
• 极化性: 37.827595 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.04
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2