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

• ChemBase编号: 592748
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1cccc(n1)OC
• InChI: InChI=1S/C23H23FN2O3/c1-27-21-13-17(20-7-4-8-22(25-20)28-2)12-18-15-26(9-10-29-23(18)21)14-16-5-3-6-19(24)11-16/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: IYKKXGVHASYRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 3.2262971
• LogD (pH = 7.4): 4.4494
• Log P: 4.5471396
• 摩尔折射率: 109.7711 cm^3
• 极化性: 43.493874 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.33
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3