N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 786219
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-10-17-18(23(3)20(26)22(17)2)11-16(13)21-19(25)24-9-8-14-6-4-5-7-15(14)12-24/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25)
• InChIKey: QPDYZPMKVVIHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.365666
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8647082
• LogD (pH = 7.4): 2.8647077
• Log P: 2.8647082
• 摩尔折射率: 102.5231 cm^3
• 极化性: 37.764515 Å^3
• 极化表面积: 55.89 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.18
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 1