N-(furan-2-ylmethyl)-N-methyl-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 325013
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-14-12-15-6-3-4-8-17(15)20(14)10-9-18(21)19(2)13-16-7-5-11-22-16/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: OJBDOALRWCSMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-(2-methylindol-1-yl)propanamide
• 别名: N-(2-furylmethyl)-N-methyl-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6353705
• LogD (pH = 7.4): 2.6353705
• Log P: 2.6353705
• 摩尔折射率: 86.594 cm^3
• 极化性: 34.176846 Å^3
• 极化表面积: 38.38 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.34
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 5