N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 485275
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc2ccccc2oc1=O)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H26N2O3/c1-26(24(28)22-15-19-9-4-5-11-23(19)30-25(22)29)20-10-6-12-27(16-20)21-13-17-7-2-3-8-18(17)14-21/h2-5,7-9,11,15,20-21H,6,10,12-14,16H2,1H3
• InChIKey: MMJDIUPXTZPVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-oxochromene-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43135497
• LogD (pH = 7.4): 2.0460424
• Log P: 3.6080112
• 摩尔折射率: 116.8162 cm^3
• 极化性: 44.82966 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.05
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3