N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 490885
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n1c(cc(o1)CNC(=O)C1Cc2c(OCC1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-26-18-7-4-6-15(12-18)20-13-19(28-24-20)14-23-22(25)17-9-10-27-21-8-3-2-5-16(21)11-17/h2-8,12-13,17H,9-11,14H2,1H3,(H,23,25)
• InChIKey: UKWIPFCEGWVZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.268502
• LogD (pH = 7.4): 3.268502
• Log P: 3.2685025
• 摩尔折射率: 105.1511 cm^3
• 极化性: 41.57427 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: 2.34
• LOG S: -3.96
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5