N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 744820
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(C1Cc3c(C1)cccc3)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-21(14-8-11-4-2-3-5-12(11)9-14)17(22)13-6-7-15-16(10-13)20-18(23)19-15/h2-7,10,14H,8-9H2,1H3,(H2,19,20,23)
• InChIKey: HXGDOMQGIKQZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.51109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5561914
• LogD (pH = 7.4): 2.5561886
• Log P: 2.5561917
• 摩尔折射率: 91.214 cm^3
• 极化性: 32.820026 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.02
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2