1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 471445
• 分子式: C22H19ClF3N3O3S
• 平均质量: 497.9177696
• 单一同位素质量: 497.07877482
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H19ClF3N3O3S/c1-12-28-16(11-33-12)8-19(30)29-3-4-32-21-14(10-29)5-13(6-18(21)31-2)20-17(23)7-15(9-27-20)22(24,25)26/h5-7,9,11H,3-4,8,10H2,1-2H3
• InChIKey: CWJWRLPPGDKCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 3.9525487
• LogD (pH = 7.4): 3.953995
• Log P: 3.9540136
• 摩尔折射率: 117.2141 cm^3
• 极化性: 45.43484 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.16
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3