N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 650419
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(noc1CN(C(=O)c1cc2[nH]ccc2cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]cc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N5O2/c1-23(18(24)13-5-4-12-6-8-20-15(12)9-13)11-16-21-17(22-25-16)14-3-2-7-19-10-14/h2-10,20H,11H2,1H3
• InChIKey: WEADZYWDGWPGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.053144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.169705
• LogD (pH = 7.4): 2.1754076
• Log P: 2.1754808
• 摩尔折射率: 103.8262 cm^3
• 极化性: 36.13275 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4