N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 827053
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)nc(n2C)C)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N5O3/c1-9-18-12-7-10(3-5-13(12)21(9)2)8-17-14(22)6-4-11-15(23)20-16(24)19-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,22)(H2,19,20,23,24)/t11-/m0/s1
• InChIKey: RURQVPGEUAWYAG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.637882
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1194553
• LogD (pH = 7.4): -0.48483124
• Log P: -0.4604014
• 摩尔折射率: 85.9098 cm^3
• 极化性: 33.97602 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.19
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5