2-[methyl(2-phenylethyl)amino]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 576821
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C1(C(=O)NCc2ccncc2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-28(16-13-20-7-3-2-4-8-20)25(17-22-9-5-6-10-23(22)18-25)24(29)27-19-21-11-14-26-15-12-21/h2-12,14-15H,13,16-19H2,1H3,(H,27,29)
• InChIKey: REBGVYADXNPCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-(pyridin-4-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-(4-pyridinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.252832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.040807
• LogD (pH = 7.4): 2.913426
• Log P: 3.9457583
• 摩尔折射率: 117.0021 cm^3
• 极化性: 45.314766 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7