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

• ChemBase编号: 824061
• 分子式: C24H25FN2O4
• 平均质量: 424.4647032
• 单一同位素质量: 424.17983551
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C24H25FN2O4/c1-28-19-8-7-16(20(25)13-19)14-27-9-10-31-24-18(15-27)11-17(12-22(24)29-2)21-5-4-6-23(26-21)30-3/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: NFTUYECQVFLWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoro-4-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.47492
• LogD (pH = 7.4): 4.351653
• Log P: 4.389468
• 摩尔折射率: 116.2343 cm^3
• 极化性: 46.009933 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.01
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3