4-cyclobutanecarbonyl-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 403012
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-28-18-10-14(17-6-5-16(11-25-17)21(22,23)24)9-15-12-26(7-8-29-19(15)18)20(27)13-3-2-4-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3
• InChIKey: ZJKJLZYTKGYAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclobutanecarbonyl-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclobutylcarbonyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.569153
• LogD (pH = 7.4): 3.5722466
• Log P: 3.5722861
• 摩尔折射率: 100.4105 cm^3
• 极化性: 39.06719 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.89
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2