7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 351301
• 分子式: C21H20ClFN2O3
• 平均质量: 402.8465032
• 单一同位素质量: 402.11464841
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C21H20ClFN2O3/c1-13-18(24-21(28-13)14-3-5-17(23)20(10-14)26-2)12-25-7-8-27-19-6-4-16(22)9-15(19)11-25/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: AIMRTNPMCIELML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.624836
• LogD (pH = 7.4): 4.134149
• Log P: 4.14669
• 摩尔折射率: 115.6304 cm^3
• 极化性: 40.83687 Å^3

Provided by Chembridge

• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.29