methyl 4-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 522273
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(CN(C(=O)c2ccc(C(=O)OC)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H24N2O3/c1-22-13-18-7-5-4-6-17(18)12-19(22)14-23(2)20(24)15-8-10-16(11-9-15)21(25)26-3/h4-11,19H,12-14H2,1-3H3
• InChIKey: AEHSBRCUNBPZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 4-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]carbamoyl}benzoate
• 别名: methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9861593
• LogD (pH = 7.4): 2.675848
• Log P: 3.1174884
• 摩尔折射率: 102.5666 cm^3
• 极化性: 39.013588 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5