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

• ChemBase编号: 363767
• 分子式: C25H22ClF3N2O5
• 平均质量: 522.9007896
• 单一同位素质量: 522.11693415
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1cocc1)C(F)(F)F
• InChI: InChI=1S/C25H22ClF3N2O5/c26-20-10-18(25(27,28)29)11-30-22(20)16-8-17-12-31(24(32)15-3-6-33-13-15)4-7-35-23(17)21(9-16)36-14-19-2-1-5-34-19/h3,6,8-11,13,19H,1-2,4-5,7,12,14H2
• InChIKey: ZSCFUNPXEMSGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(furan-3-carbonyl)-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-(furan-3-carbonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3-furoyl)-9-(tetrahydro-2-furanylmethoxy)-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): 4.3648677
• LogD (pH = 7.4): 4.3649735
• Log P: 4.364975
• 摩尔折射率: 124.6537 cm^3
• 极化性: 48.04771 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -6.23
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5