2-[benzyl(methyl)amino]-N-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 560647
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C1(C(=O)N(Cc2cnccc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C25H27N3O/c1-27(18-21-11-8-14-26-17-21)24(29)25(15-22-12-6-7-13-23(22)16-25)28(2)19-20-9-4-3-5-10-20/h3-14,17H,15-16,18-19H2,1-2H3
• InChIKey: MCRMZQBLZSKCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-methyl-N-(3-pyridinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1546674
• LogD (pH = 7.4): 2.9999838
• Log P: 3.880773
• 摩尔折射率: 117.1438 cm^3
• 极化性: 45.39174 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6