2-(3,4-dimethoxyphenyl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 613717
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)Cc1cc(c(cc1)OC)OC)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C28H32N2O5/c1-32-24-11-7-5-9-22(24)27-19-30(18-21-8-4-6-10-23(21)35-27)15-14-29-28(31)17-20-12-13-25(33-2)26(16-20)34-3/h4-13,16,27H,14-15,17-19H2,1-3H3,(H,29,31)
• InChIKey: NMNGLCKLDYJPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.280313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9838657
• LogD (pH = 7.4): 3.5122402
• Log P: 3.7528753
• 摩尔折射率: 134.8828 cm^3
• 极化性: 52.63269 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.87
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6