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

• ChemBase编号: 744799
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(noc1CN(C(=O)C1c2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCc2c1cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H18N4O2/c1-23(19(24)16-7-6-13-4-2-3-5-15(13)16)12-17-21-18(22-25-17)14-8-10-20-11-9-14/h2-5,8-11,16H,6-7,12H2,1H3
• InChIKey: KMKOGPRYFIIQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.698255
• LogD (pH = 7.4): 2.698797
• Log P: 2.698804
• 摩尔折射率: 104.6046 cm^3
• 极化性: 35.937458 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: 2.48
• LOG S: -3.76
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4