N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 652183
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4/c24-20-16(10-14-3-1-2-4-17(14)22-20)21(25)23(15-6-7-15)11-13-5-8-18-19(9-13)27-12-26-18/h5,8-10,15H,1-4,6-7,11-12H2,(H,22,24)
• InChIKey: RQOHBWWOYNIOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.006583
• LogD (pH = 7.4): 2.0064795
• Log P: 2.006585
• 摩尔折射率: 100.7498 cm^3
• 极化性: 38.336514 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.63
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4