N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 626801
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1nonc1C)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-12-10-14-6-4-5-7-16(14)21(12)9-8-17(22)20(3)11-15-13(2)18-23-19-15/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: SCKBZYVXXHCWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3768113
• LogD (pH = 7.4): 1.3768113
• Log P: 1.3768113
• 摩尔折射率: 88.643 cm^3
• 极化性: 34.1714 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5