N-ethyl-5-methoxy-1-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 591778
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1ccc(o1)C
• InChI: InChI=1S/C19H22N2O3/c1-5-21(12-16-7-6-13(2)24-16)19(22)18-11-14-10-15(23-4)8-9-17(14)20(18)3/h6-11H,5,12H2,1-4H3
• InChIKey: YDZPBYOQIZQFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methoxy-1-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-5-methoxy-1-methyl-N-[(5-methylfuran-2-yl)methyl]indole-2-carboxamide
• 别名: N-ethyl-5-methoxy-1-methyl-N-[(5-methyl-2-furyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6970952
• LogD (pH = 7.4): 2.6970952
• Log P: 2.6970952
• 摩尔折射率: 94.1555 cm^3
• 极化性: 36.391502 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.48
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5