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

• ChemBase编号: 581687
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CN(C(=O)c1cc2c(OCCC2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCCO2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-23(12-17-21-18(22-26-17)15-4-2-8-20-11-15)19(24)14-6-7-16-13(10-14)5-3-9-25-16/h2,4,6-8,10-11H,3,5,9,12H2,1H3
• InChIKey: BONMMRSRCJICBE-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}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-6-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3065484
• LogD (pH = 7.4): 2.312251
• Log P: 2.3123245
• 摩尔折射率: 107.1135 cm^3
• 极化性: 36.341076 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4