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

• ChemBase编号: 848685
• 分子式: C26H24ClF3N2O4S
• 平均质量: 552.9929696
• 单一同位素质量: 552.1097406
• SMILES: C(=O)(c1c(ccs1)C)N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1sccc1C)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O4S/c1-15-4-8-37-24(15)25(33)32-5-7-35-23-17(13-32)9-16(10-21(23)36-14-19-3-2-6-34-19)22-20(27)11-18(12-31-22)26(28,29)30/h4,8-12,19H,2-3,5-7,13-14H2,1H3
• InChIKey: FHKGXWBUBZBGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3-methylthiophene-2-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-(3-methylthiophene-2-carbonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(3-methyl-2-thienyl)carbonyl]-9-(tetrahydro-2-furanylmethoxy)-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): 5.6509247
• LogD (pH = 7.4): 5.6510305
• Log P: 5.651032
• 摩尔折射率: 134.0714 cm^3
• 极化性: 51.571514 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.71
• LOG S: -7.28
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5