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

• ChemBase编号: 496428
• 分子式: C25H24ClF3N2O4
• 平均质量: 508.9172696
• 单一同位素质量: 508.1376696
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1cocc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)Cc1cocc1)C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N2O4/c26-21-10-19(25(27,28)29)11-30-23(21)17-8-18-13-31(12-16-3-6-32-14-16)4-7-34-24(18)22(9-17)35-15-20-2-1-5-33-20/h3,6,8-11,14,20H,1-2,4-5,7,12-13,15H2
• InChIKey: IGMVJYTWNGJBHO-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-ylmethyl)-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-ylmethyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3-furylmethyl)-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): 3.7228594
• LogD (pH = 7.4): 4.917895
• Log P: 5.008379
• 摩尔折射率: 124.3246 cm^3
• 极化性: 48.466904 Å^3
• 极化表面积: 56.96 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: 5.16
• LOG S: -5.56
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6