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

• ChemBase编号: 459929
• 分子式: C22H20ClF3N2O3
• 平均质量: 452.8540096
• 单一同位素质量: 452.11145485
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OC)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(o1)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N2O3/c1-13-3-4-17(31-13)12-28-5-6-30-21-15(11-28)7-14(8-19(21)29-2)20-18(23)9-16(10-27-20)22(24,25)26/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: DJONNPXBXTYNQN-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-methylfuran-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-methylfuran-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-4-[(5-methyl-2-furyl)methyl]-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): 3.236963
• LogD (pH = 7.4): 4.5744796
• Log P: 4.7093525
• 摩尔折射率: 111.0971 cm^3
• 极化性: 42.886932 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -5.59
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3