4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 628865
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H27FN2O3/c1-17(13-18-7-9-21(26)10-8-18)28-11-12-31-25-20(16-28)14-19(15-23(25)29-2)22-5-4-6-24(27-22)30-3/h4-10,14-15,17H,11-13,16H2,1-3H3
• InChIKey: LSIYLGNUMRNZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4-fluorophenyl)propan-2-yl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(4-fluorophenyl)-1-methylethyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 5.68
• LOG S: -4.56
• 极化表面积: 43.82 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.572525
• LogD (pH = 7.4): 4.34623
• Log P: 5.252376
• 摩尔折射率: 118.9449 cm^3
• 极化性: 47.104683 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6