N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 451631
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CCN(CCC1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C21H32N4O/c1-5-19-16(3)18-12-15(2)11-17(21(18)23-19)13-22-20(26)14-25-8-6-7-24(4)9-10-25/h11-12,23H,5-10,13-14H2,1-4H3,(H,22,26)
• InChIKey: MVEOLQCSTBADGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.878354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44453934
• LogD (pH = 7.4): 1.2957683
• Log P: 2.5641272
• 摩尔折射率: 109.1623 cm^3
• 极化性: 42.805588 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5