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

• ChemBase编号: 336299
• 分子式: C19H20ClF3N2O2
• 平均质量: 400.8225096
• 单一同位素质量: 400.11654023
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H20ClF3N2O2/c1-11(2)25-4-5-27-18-13(10-25)6-12(7-16(18)26-3)17-15(20)8-14(9-24-17)19(21,22)23/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: XVTHIBKUYFDVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-isopropyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-isopropyl-9-methoxy-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): 2.294517
• LogD (pH = 7.4): 4.0064435
• Log P: 4.4984546
• 摩尔折射率: 98.1113 cm^3
• 极化性: 38.318348 Å^3
• 极化表面积: 34.59 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: 5.07
• LOG S: -4.61
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 1