N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 677132
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H22N2O/c1-24(15-20-8-4-7-19-14-23-12-11-21(19)20)22(25)18-10-9-16-5-2-3-6-17(16)13-18/h2-8,11-12,14,18H,9-10,13,15H2,1H3
• InChIKey: NNTSITMTVNYDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6753485
• LogD (pH = 7.4): 3.7833123
• Log P: 3.7849314
• 摩尔折射率: 100.3016 cm^3
• 极化性: 39.97664 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3