N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)-1H-indole-2-carboxamide

• ChemBase编号: 434705
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc2c(n1C)cccc2)Cc1ccco1
• InChI: InChI=1S/C18H18N2O2/c1-3-10-20(13-15-8-6-11-22-15)18(21)17-12-14-7-4-5-9-16(14)19(17)2/h3-9,11-12H,1,10,13H2,2H3
• InChIKey: GEIJMEDBZSKQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-N-(prop-2-en-1-yl)indole-2-carboxamide
• 别名: N-allyl-N-(2-furylmethyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0296469
• LogD (pH = 7.4): 3.029647
• Log P: 3.029647
• 摩尔折射率: 86.9567 cm^3
• 极化性: 33.724735 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: 3.38
• LOG S: -4.24
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 5