N-(1-hydroxybutan-2-yl)-4-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 455673
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N(C(=O)CCCc1c[nH]c2c1cccc2)(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCCc1c[nH]c2c1cccc2)Cc1cccnc1)CO
• InChI: InChI=1S/C22H27N3O2/c1-2-19(16-26)25(15-17-7-6-12-23-13-17)22(27)11-5-8-18-14-24-21-10-4-3-9-20(18)21/h3-4,6-7,9-10,12-14,19,24,26H,2,5,8,11,15-16H2,1H3
• InChIKey: SWATWOROVCSKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-4-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-4-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: N-[1-(hydroxymethyl)propyl]-4-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.059398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9228368
• LogD (pH = 7.4): 2.9940896
• Log P: 2.995099
• 摩尔折射率: 106.9605 cm^3
• 极化性: 42.647205 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.72
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9