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

• ChemBase编号: 691561
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(noc1CN(C(=O)c1cc2c(cc1)CCC2)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCC2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-23(19(24)15-9-8-13-5-4-6-14(13)11-15)12-17-21-18(22-25-17)16-7-2-3-10-20-16/h2-3,7-11H,4-6,12H2,1H3
• InChIKey: INRWWHRNQHZZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3928137
• LogD (pH = 7.4): 3.392814
• Log P: 3.392814
• 摩尔折射率: 105.2489 cm^3
• 极化性: 35.580025 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4