N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 656305
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H30N2O5/c1-16-13-25(14-18-6-7-19(27-2)12-21(18)30-16)15-23(26)24-10-9-17-5-8-20(28-3)22(11-17)29-4/h5-8,11-12,16H,9-10,13-15H2,1-4H3,(H,24,26)
• InChIKey: ZTOMREXHPNCYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5474305
• LogD (pH = 7.4): 2.4013548
• Log P: 2.4368587
• 摩尔折射率: 115.0744 cm^3
• 极化性: 44.890987 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.17
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5