1-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 552206
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H23N3O3/c1-11-4-5-16-15(8-11)12(2)17(19-16)18(24)21-7-6-20(13(3)22)9-14(23)10-21/h4-5,8,14,19,23H,6-7,9-10H2,1-3H3
• InChIKey: ZCAYXSREZPOSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.669889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76052296
• LogD (pH = 7.4): 0.7605229
• Log P: 0.76052314
• 摩尔折射率: 92.26 cm^3
• 极化性: 35.886665 Å^3
• 极化表面积: 76.64 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: 3
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.48
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 1