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

• ChemBase编号: 855087
• 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(OC1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-23(11-17-21-18(22-26-17)14-6-4-8-20-10-14)19(24)15-9-13-5-2-3-7-16(13)25-12-15/h2-8,10,15H,9,11-12H2,1H3
• InChIKey: NOGJXMBNQPRFCB-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-3-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-3-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1455915
• LogD (pH = 7.4): 2.151294
• Log P: 2.1513672
• 摩尔折射率: 105.9432 cm^3
• 极化性: 36.63048 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: 2.36
• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4