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

• ChemBase编号: 495786
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O4/c1-12-18(19-15(23-12)6-4-7-16(19)24)21(25)22-10-13-9-14-5-3-8-17(26-2)20(14)27-11-13/h3,5,8,13,23H,4,6-7,9-11H2,1-2H3,(H,22,25)
• InChIKey: DGTOPNDLKNSPGG-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]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.952472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.029767
• LogD (pH = 7.4): 2.029662
• Log P: 2.0297687
• 摩尔折射率: 103.177 cm^3
• 极化性: 38.77289 Å^3
• 极化表面积: 80.42 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: 2
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4