4-[(2,6-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 342253
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: c1(CN2Cc3c(OCC2)ccc(c3)CN2CCOCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN1CCOc2c(C1)cc(cc2)CN1CCOCC1)F
• InChI: InChI=1S/C21H24F2N2O2/c22-19-2-1-3-20(23)18(19)15-25-8-11-27-21-5-4-16(12-17(21)14-25)13-24-6-9-26-10-7-24/h1-5,12H,6-11,13-15H2
• InChIKey: JFIJEGXLDNPCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,6-difluorobenzyl)-7-(4-morpholinylmethyl)-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): 1.83747
• LogD (pH = 7.4): 3.2501934
• Log P: 3.3182197
• 摩尔折射率: 101.7575 cm^3
• 极化性: 38.77502 Å^3
• 极化表面积: 24.94 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: 3.76
• LOG S: -1.48
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4