7-(3,4-dimethoxyphenyl)-9-methoxy-4-(1-propylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 512573
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCOc2c(C1)cc(cc2OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-5-10-27-11-8-22(9-12-27)28-13-14-32-26-21(18-28)15-20(17-25(26)31-4)19-6-7-23(29-2)24(16-19)30-3/h6-7,15-17,22H,5,8-14,18H2,1-4H3
• InChIKey: KJKFSWHABHXZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(1-propylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(1-propylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(1-propyl-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.82783437
• LogD (pH = 7.4): 1.3776878
• Log P: 3.6657944
• 摩尔折射率: 128.3444 cm^3
• 极化性: 51.37089 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.84
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 2