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

• ChemBase编号: 617594
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(c1cc2n(C)c(=O)n(c2cc1NC(=O)N1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-22(2)16-10-18-17(23(3)20(27)24(18)4)9-15(16)21-19(26)25-11-13-7-5-6-8-14(13)12-25/h5-10H,11-12H2,1-4H3,(H,21,26)
• InChIKey: WJAVODWYMMVQCM-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]-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-1,3-dihydroisoindole-2-carboxamide
• 别名: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.934378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1703238
• LogD (pH = 7.4): 2.1706638
• Log P: 2.1706693
• 摩尔折射率: 107.1555 cm^3
• 极化性: 38.983414 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.63
• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 2