N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 463814
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-17-7-4-14-8-15(12-27-20(14)10-17)21(25)23-11-18-9-19(24-28-18)13-2-5-16(22)6-3-13/h2-7,9-10,15H,8,11-12H2,1H3,(H,23,25)
• InChIKey: DCLZWMUBMRFMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.649991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1225426
• LogD (pH = 7.4): 3.122541
• Log P: 3.122543
• 摩尔折射率: 100.6125 cm^3
• 极化性: 39.402397 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.63
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5