7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 340004
• 分子式: C23H22ClF3N2O4
• 平均质量: 482.8799896
• 单一同位素质量: 482.12201953
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2OC)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H22ClF3N2O4/c1-30-13-18-4-3-17(33-18)12-29-5-6-32-22-15(11-29)7-14(8-20(22)31-2)21-19(24)9-16(10-28-21)23(25,26)27/h3-4,7-10H,5-6,11-13H2,1-2H3
• InChIKey: CWGYLHMEZDMADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-{[5-(methoxymethyl)-2-furyl]methyl}-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): 3.070684
• LogD (pH = 7.4): 4.224719
• Log P: 4.305569
• 摩尔折射率: 117.392 cm^3
• 极化性: 45.522198 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.99
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4