4-(4-methoxyphenyl)-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

• ChemBase编号: 560611
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H25NO4/c1-26-19-8-6-17(7-9-19)20(24)10-11-22(25)23-15-16-12-13-27-21-5-3-2-4-18(21)14-16/h2-9,16H,10-15H2,1H3,(H,23,25)
• InChIKey: PHVJJGFMGQLOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• 别名: 4-(4-methoxyphenyl)-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.931678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.80629
• LogD (pH = 7.4): 2.80629
• Log P: 2.80629
• 摩尔折射率: 103.708 cm^3
• 极化性: 40.21931 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.84
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7