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

• ChemBase编号: 784020
• 分子式: C25H25ClF3N3O6S
• 平均质量: 587.9957096
• 单一同位素质量: 587.11046888
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1c(C)noc1C)C(F)(F)F
• InChI: InChI=1S/C25H25ClF3N3O6S/c1-14-24(15(2)38-31-14)39(33,34)32-5-7-36-23-17(12-32)8-16(9-21(23)37-13-19-4-3-6-35-19)22-20(26)10-18(11-30-22)25(27,28)29/h8-11,19H,3-7,12-13H2,1-2H3
• InChIKey: SIHPDNKBRCBUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-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-(dimethyl-1,2-oxazol-4-ylsulfonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6754873
• LogD (pH = 7.4): 3.6755953
• Log P: 3.6755967
• 摩尔折射率: 136.403 cm^3
• 极化性: 53.245354 Å^3
• 极化表面积: 103.99 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: 9
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.11
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 5