N-(isoquinolin-5-ylmethyl)-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 484657
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H22N2O2/c1-24(15-17-5-3-4-16-14-23-13-10-20(16)17)21(25)22(11-12-22)18-6-8-19(26-2)9-7-18/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: YRVYQPBHSIYQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-1-(4-methoxyphenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1157024
• LogD (pH = 7.4): 3.2236652
• Log P: 3.2252846
• 摩尔折射率: 101.6236 cm^3
• 极化性: 40.61004 Å^3
• 极化表面积: 42.43 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: 2.68
• LOG S: -4.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5