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

• ChemBase编号: 447306
• 分子式: C24H22ClF3N2O5S2
• 平均质量: 575.0200896
• 单一同位素质量: 574.06107615
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1sccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1cccs1)C(F)(F)F
• InChI: InChI=1S/C24H22ClF3N2O5S2/c25-19-11-17(24(26,27)28)12-29-22(19)15-9-16-13-30(37(31,32)21-4-2-8-36-21)5-7-34-23(16)20(10-15)35-14-18-3-1-6-33-18/h2,4,8-12,18H,1,3,5-7,13-14H2
• InChIKey: QZOXSXCNKQAODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-4-(2-thienylsulfonyl)-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): 4.9264503
• LogD (pH = 7.4): 4.9265566
• Log P: 4.9265575
• 摩尔折射率: 131.4855 cm^3
• 极化性: 52.353043 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 5.44
• LOG S: -5.82
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5