N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 653880
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H26N2O4/c1-24-18-8-4-3-6-15(18)11-17(22(24)26)21(25)23-12-14-10-16-7-5-9-19(27-2)20(16)28-13-14/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3,(H,23,25)
• InChIKey: FSDASZSKUWKKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.084776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8241017
• LogD (pH = 7.4): 1.824102
• Log P: 1.8241022
• 摩尔折射率: 108.0943 cm^3
• 极化性: 40.902 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: 2.37
• LOG S: -4.01
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4