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

• ChemBase编号: 550317
• 分子式: C29H28ClF3N2O6
• 平均质量: 592.9906296
• 单一同位素质量: 592.15879897
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C29H28ClF3N2O6/c1-37-22-9-18(10-23(13-22)38-2)28(36)35-5-7-40-27-19(15-35)8-17(11-25(27)41-16-21-4-3-6-39-21)26-24(30)12-20(14-34-26)29(31,32)33/h8-14,21H,3-7,15-16H2,1-2H3
• InChIKey: XLEZQPBDIHKLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.9092793
• LogD (pH = 7.4): 4.9093857
• Log P: 4.9093866
• 摩尔折射率: 145.0667 cm^3
• 极化性: 56.1598 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.67
• LOG S: -7.28
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 5