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

• ChemBase编号: 373872
• 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)Cc1occc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)Cc1ccco1)C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N2O4/c26-21-11-18(25(27,28)29)12-30-23(21)16-9-17-13-31(14-19-3-1-6-32-19)5-8-34-24(17)22(10-16)35-15-20-4-2-7-33-20/h1,3,6,9-12,20H,2,4-5,7-8,13-15H2
• InChIKey: VJTVWCQILXXQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(furan-2-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-2-ylmethyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-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): 3.5969787
• LogD (pH = 7.4): 4.828341
• Log P: 4.9283805
• 摩尔折射率: 124.2021 cm^3
• 极化性: 48.46763 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: -5.71
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6