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

• ChemBase编号: 714990
• 分子式: C27H30FNO4
• 平均质量: 451.5298032
• 单一同位素质量: 451.21588667
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCCN(C1)C(Cc1c(F)cccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(Cc1ccccc1F)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H30FNO4/c1-18(14-19-8-5-6-10-23(19)28)29-12-13-33-26-21(17-29)15-20(16-25(26)31-3)22-9-7-11-24(30-2)27(22)32-4/h5-11,15-16,18H,12-14,17H2,1-4H3
• InChIKey: LHBVKJBKKMAOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-[2-(2-fluorophenyl)-1-methylethyl]-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): 2.8962636
• LogD (pH = 7.4): 4.6564994
• Log P: 5.3320694
• 摩尔折射率: 127.6235 cm^3
• 极化性: 50.518623 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.59
• LOG S: -4.03
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4