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

• ChemBase编号: 532574
• 分子式: C28H26ClF3N2O5
• 平均质量: 562.9646496
• 单一同位素质量: 562.14823428
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C28H26ClF3N2O5/c1-36-21-5-2-4-17(11-21)27(35)34-7-9-38-26-19(15-34)10-18(12-24(26)39-16-22-6-3-8-37-22)25-23(29)13-20(14-33-25)28(30,31)32/h2,4-5,10-14,22H,3,6-9,15-16H2,1H3
• InChIKey: XSNDNLGWBLIFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.066951
• LogD (pH = 7.4): 5.0670567
• Log P: 5.067058
• 摩尔折射率: 138.6035 cm^3
• 极化性: 53.60673 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.65
• LOG S: -7.19
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5