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

• ChemBase编号: 729590
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: N1(CC(Oc2c(C1)cccc2)c1c(OC)cccc1)CC(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)CN2Cc3ccccc3OC(C2)c2ccccc2OC)C)ccc1OC
• InChI: InChI=1S/C29H34N2O5/c1-30(16-15-21-13-14-26(34-3)27(17-21)35-4)29(32)20-31-18-22-9-5-7-11-24(22)36-28(19-31)23-10-6-8-12-25(23)33-2/h5-14,17,28H,15-16,18-20H2,1-4H3
• InChIKey: JDINCPAVGJJPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6747253
• LogD (pH = 7.4): 3.9232526
• Log P: 4.0282
• 摩尔折射率: 139.8351 cm^3
• 极化性: 54.475857 Å^3
• 极化表面积: 60.47 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: 0
• Log P: 4.87
• LOG S: -4.58
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6