N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 437485
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1Oc2c(C1)cccc2)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-3-17-13(2)16-10-14(8-9-18(16)23-17)12-22-21(24)20-11-15-6-4-5-7-19(15)25-20/h4-10,20,23H,3,11-12H2,1-2H3,(H,22,24)
• InChIKey: CTBVPFLNAMVSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.317086
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0208764
• LogD (pH = 7.4): 4.0208764
• Log P: 4.0208764
• 摩尔折射率: 98.7936 cm^3
• 极化性: 39.036934 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.67
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4