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

• ChemBase编号: 376281
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C1(C(=O)NCc2cnccc2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-28(15-13-20-8-3-2-4-9-20)25(16-22-11-5-6-12-23(22)17-25)24(29)27-19-21-10-7-14-26-18-21/h2-12,14,18H,13,15-17,19H2,1H3,(H,27,29)
• InChIKey: VQANROOHHSVGMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0779562
• LogD (pH = 7.4): 2.9140334
• Log P: 3.9457583
• 摩尔折射率: 117.0021 cm^3
• 极化性: 45.31503 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