N,4-dimethyl-4-[(3-methyl-1H-indol-2-yl)formamido]pentanamide

• ChemBase编号: 449227
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1[nH]c2c(c1C)cccc2)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-12-7-5-6-8-13(12)19-15(11)16(22)20-17(2,3)10-9-14(21)18-4/h5-8,19H,9-10H2,1-4H3,(H,18,21)(H,20,22)
• InChIKey: MXYLIZRRAFGHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-[(3-methyl-1H-indol-2-yl)formamido]pentanamide
• IUPAC传统名: N,4-dimethyl-4-[(3-methyl-1H-indol-2-yl)formamido]pentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546877
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6972889
• LogD (pH = 7.4): 1.6972888
• Log P: 1.6972891
• 摩尔折射率: 87.3532 cm^3
• 极化性: 34.235176 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.29
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5