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

• ChemBase编号: 580755
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccncc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N3O3/c1-23(12-17-11-18(22-26-17)14-6-8-21-9-7-14)20(24)16-10-15-4-2-3-5-19(15)25-13-16/h2-9,11,16H,10,12-13H2,1H3
• InChIKey: WLAMWAXZUVABHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1387224
• LogD (pH = 7.4): 2.1434553
• Log P: 2.143516
• 摩尔折射率: 96.6727 cm^3
• 极化性: 38.160343 Å^3
• 极化表面积: 68.46 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: 1.09
• LOG S: -2.68
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4