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

• ChemBase编号: 618191
• 分子式: C26H23FN2O2
• 平均质量: 414.4714232
• 单一同位素质量: 414.17435621
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H23FN2O2/c1-30-25-14-20(21-12-19-6-2-3-8-24(19)28-15-21)13-22-17-29(9-10-31-26(22)25)16-18-5-4-7-23(27)11-18/h2-8,11-15H,9-10,16-17H2,1H3
• InChIKey: UHCGQHRWQSTACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzyl)-9-methoxy-7-(3-quinolinyl)-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): 3.700841
• LogD (pH = 7.4): 4.986369
• Log P: 5.09983
• 摩尔折射率: 119.4446 cm^3
• 极化性: 48.54273 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.28
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3