1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one

• ChemBase编号: 382973
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C24H31NO5/c1-6-16(7-2)24(26)25-10-11-30-23-19(15-25)12-18(14-22(23)29-5)17-8-9-20(27-3)21(13-17)28-4/h8-9,12-14,16H,6-7,10-11,15H2,1-5H3
• InChIKey: NFPUEXJTRGRZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
• IUPAC传统名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
• 别名: 7-(3,4-dimethoxyphenyl)-4-(2-ethylbutanoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.119211
• LogD (pH = 7.4): 4.1192117
• Log P: 4.1192117
• 摩尔折射率: 116.2953 cm^3
• 极化性: 46.549664 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.85
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2