N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 451972
• 分子式: C20H23ClN2O
• 平均质量: 342.86242
• 单一同位素质量: 342.14989105
• SMILES: C1(C(=O)N(Cc2c(Cl)cccc2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O/c1-22(2)20(12-15-8-4-5-9-16(15)13-20)19(24)23(3)14-17-10-6-7-11-18(17)21/h4-11H,12-14H2,1-3H3
• InChIKey: GOSDCTHAAQZPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(dimethylamino)-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-chlorobenzyl)-2-(dimethylamino)-N-methyl-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6893953
• LogD (pH = 7.4): 3.422888
• Log P: 3.978017
• 摩尔折射率: 99.4929 cm^3
• 极化性: 38.524017 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3