4-methyl-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 677060
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)N1CCC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-3-4-13-12(9-11)10-14(17-13)16(21)19-6-5-15(20)18(2)7-8-19/h3-4,9-10,17H,5-8H2,1-2H3
• InChIKey: JOXXXXRLTBKVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-(5-methyl-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-methyl-1-[(5-methyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.588423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98730326
• LogD (pH = 7.4): 0.9873009
• Log P: 0.9873034
• 摩尔折射率: 81.3656 cm^3
• 极化性: 31.659695 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.63
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1