4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 382074
• 分子式: C21H17F3N2O4
• 平均质量: 418.3658896
• 单一同位素质量: 418.11404169
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O4/c1-28-18-10-13(16-5-4-15(11-25-16)21(22,23)24)9-14-12-26(6-8-30-19(14)18)20(27)17-3-2-7-29-17/h2-5,7,9-11H,6,8,12H2,1H3
• InChIKey: XDOSZZHUUMAFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-furoyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2592094
• LogD (pH = 7.4): 3.2623026
• Log P: 3.2623422
• 摩尔折射率: 101.4717 cm^3
• 极化性: 38.74982 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.97
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2