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

• ChemBase编号: 339682
• 分子式: C30H26ClF3N4O4
• 平均质量: 599.0000496
• 单一同位素质量: 598.15946767
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C30H26ClF3N4O4/c31-25-15-22(30(32,33)34)16-35-27(25)20-13-21-17-37(29(39)19-4-6-23(7-5-19)38-9-2-8-36-38)10-12-41-28(21)26(14-20)42-18-24-3-1-11-40-24/h2,4-9,13-16,24H,1,3,10-12,17-18H2
• InChIKey: ZNUKZSPXIMZFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-[4-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[4-(1H-pyrazol-1-yl)benzoyl]-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): 5.3103833
• LogD (pH = 7.4): 5.310546
• Log P: 5.310548
• 摩尔折射率: 150.502 cm^3
• 极化性: 58.112423 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 5.96
• LOG S: -8.6
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6