7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 474378
• 分子式: C25H23ClF3N3O4S
• 平均质量: 553.9810296
• 单一同位素质量: 553.10498957
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C25H23ClF3N3O4S/c1-14-31-20(13-37-14)24(33)32-4-6-35-23-16(11-32)7-15(8-21(23)36-12-18-3-2-5-34-18)22-19(26)9-17(10-30-22)25(27,28)29/h7-10,13,18H,2-6,11-12H2,1H3
• InChIKey: VYTGCJVNWQNHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.392327
• LogD (pH = 7.4): 4.3924356
• Log P: 4.392437
• 摩尔折射率: 131.4174 cm^3
• 极化性: 50.755856 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -6.93
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5