N-[2-(1H-indol-3-yl)ethyl]-2-(propan-2-yloxy)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 416187
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)C(OC(C)C)C
• Canonical SMILES: CC(OC(C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)27-17(3)22(26)25(15-18-7-6-11-23-13-18)12-10-19-14-24-21-9-5-4-8-20(19)21/h4-9,11,13-14,16-17,24H,10,12,15H2,1-3H3
• InChIKey: IINRAYUIIHXVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(propan-2-yloxy)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-isopropoxy-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-isopropoxy-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1315134
• LogD (pH = 7.4): 3.202777
• Log P: 3.2037864
• 摩尔折射率: 107.2838 cm^3
• 极化性: 42.721745 Å^3
• 极化表面积: 58.22 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: 2.77
• LOG S: -2.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8