N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 319516
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: C(=O)(c1c2OCCc2ccc1)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cccc2c1OCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H19NO2/c1-20(16-11-14-5-2-3-6-15(14)12-16)19(21)17-8-4-7-13-9-10-22-18(13)17/h2-8,16H,9-12H2,1H3
• InChIKey: SIPVQVCAAQYKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2662454
• LogD (pH = 7.4): 3.2662454
• Log P: 3.2662454
• 摩尔折射率: 87.05 cm^3
• 极化性: 32.943394 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.93
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2