4-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 661596
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1c2cc(O)ccc2n(c1C)C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11-16(13-10-12(22)6-7-14(13)21(11)5)17(24)20-18(2,3)9-8-15(23)19-4/h6-7,10,22H,8-9H2,1-5H3,(H,19,23)(H,20,24)
• InChIKey: RUOFFBMLTMFSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(5-hydroxy-1,2-dimethylindol-3-yl)formamido]-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499698
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3834952
• LogD (pH = 7.4): 1.3801218
• Log P: 1.3835386
• 摩尔折射率: 94.4618 cm^3
• 极化性: 36.59347 Å^3
• 极化表面积: 83.36 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: 3
• 质子供体: 3
• Log P: 0.86
• LOG S: -1.77
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5