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

• ChemBase编号: 585129
• 分子式: C24H21ClF4N2O3
• 平均质量: 496.8817528
• 单一同位素质量: 496.1176831
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2OC)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C24H21ClF4N2O3/c1-32-18-4-3-14(20(26)10-18)12-31-5-6-34-23-16(13-31)7-15(8-21(23)33-2)22-19(25)9-17(11-30-22)24(27,28)29/h3-4,7-11H,5-6,12-13H2,1-2H3
• InChIKey: TWARJAIGKOEZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-methoxybenzyl)-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): 4.583642
• LogD (pH = 7.4): 5.402416
• Log P: 5.434575
• 摩尔折射率: 120.2361 cm^3
• 极化性: 46.468334 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.81
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3