7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 361299
• 分子式: C22H20ClFN2O2
• 平均质量: 398.8578032
• 单一同位素质量: 398.11973379
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)OC)OCCN(C2)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1F)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H20ClFN2O2/c1-27-21-11-16(20-7-6-18(23)12-25-20)10-17-14-26(8-9-28-22(17)21)13-15-4-2-3-5-19(15)24/h2-7,10-12H,8-9,13-14H2,1H3
• InChIKey: MZVNXXYSTVSZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-4-(2-fluorobenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5569885
• LogD (pH = 7.4): 4.6466293
• Log P: 4.714398
• 摩尔折射率: 107.7992 cm^3
• 极化性: 42.84726 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.04
• LOG S: -4.7
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3