7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 593641
• 分子式: C27H33NO5
• 平均质量: 451.55462
• 单一同位素质量: 451.23587316
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(c1ccc(o1)C)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H33NO5/c1-18(23-10-9-19(2)33-23)11-12-28-13-14-32-26-21(17-28)15-20(16-25(26)30-4)22-7-6-8-24(29-3)27(22)31-5/h6-10,15-16,18H,11-14,17H2,1-5H3
• InChIKey: PLNQMGWGGFJGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methylfuran-2-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(5-methyl-2-furyl)butyl]-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): 2.2399457
• LogD (pH = 7.4): 4.001561
• Log P: 4.6862345
• 摩尔折射率: 129.7555 cm^3
• 极化性: 51.343597 Å^3
• 极化表面积: 53.3 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: 0
• Log P: 5.59
• LOG S: -5.41
• 极化表面积: 53.3 Å^2
• 可自由旋转的化学键: 5