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

• ChemBase编号: 695473
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCc1ncccc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-29(18-15-21-9-3-2-4-10-21)26(19-22-11-5-6-12-23(22)20-26)25(30)28-17-14-24-13-7-8-16-27-24/h2-13,16H,14-15,17-20H2,1H3,(H,28,30)
• InChIKey: AOTSQBUJBBHQHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.462024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4245967
• LogD (pH = 7.4): 3.2325141
• Log P: 4.264243
• 摩尔折射率: 121.1793 cm^3
• 极化性: 47.16353 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8