N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(thiophen-2-yl)azetidine-1-carboxamide

• ChemBase编号: 856932
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1C(c3sccc3)CC1)c(c2)N(C)C)C
• Canonical SMILES: O=C(N1CCC1c1cccs1)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H23N5O2S/c1-21(2)14-11-16-15(22(3)19(26)23(16)4)10-12(14)20-18(25)24-8-7-13(24)17-6-5-9-27-17/h5-6,9-11,13H,7-8H2,1-4H3,(H,20,25)
• InChIKey: GQXFKIDJDHILQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(thiophen-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-2-(thiophen-2-yl)azetidine-1-carboxamide
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-2-(2-thienyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2801797
• LogD (pH = 7.4): 2.2805197
• Log P: 2.2805254
• 摩尔折射率: 108.0574 cm^3
• 极化性: 39.516186 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 3