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

• ChemBase编号: 508078
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc2c1cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-21(12-17-19-14(3)24-20-17)18(23)9-10-22-13(2)11-15-7-5-6-8-16(15)22/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: JNNVQFUSUZNREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-ethyl-3-(2-methyl-1H-indol-1-yl)-N-[(5-methyl-1,2,4-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): 2.4531786
• LogD (pH = 7.4): 2.4531786
• Log P: 2.4531786
• 摩尔折射率: 93.5192 cm^3
• 极化性: 36.009087 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.68
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6