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

• ChemBase编号: 719238
• 分子式: C25H24ClF3N2O3S
• 平均质量: 524.9828696
• 单一同位素质量: 524.11482598
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1sccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)Cc1cccs1)C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N2O3S/c26-21-11-18(25(27,28)29)12-30-23(21)16-9-17-13-31(14-20-4-2-8-35-20)5-7-33-24(17)22(10-16)34-15-19-3-1-6-32-19/h2,4,8-12,19H,1,3,5-7,13-15H2
• InChIKey: KHAYAUYKXBKRRZ-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-4-(2-thienylmethyl)-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): 3.9807336
• LogD (pH = 7.4): 5.526335
• Log P: 5.781015
• 摩尔折射率: 128.7011 cm^3
• 极化性: 50.24239 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.63
• LOG S: -6.67
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6