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

• ChemBase编号: 414215
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N3O4/c1-25-18-6-2-4-13-8-15(12-26-19(13)18)20(24)22-11-16-9-17(23-27-16)14-5-3-7-21-10-14/h2-7,9-10,15H,8,11-12H2,1H3,(H,22,24)
• InChIKey: DQRFBVBGIKPWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.085201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.746154
• LogD (pH = 7.4): 1.7619618
• Log P: 1.7621688
• 摩尔折射率: 98.2392 cm^3
• 极化性: 38.844128 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.48
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5