4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 462939
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H22N4O2/c1-28-22-10-17(18-8-16-4-2-3-5-21(16)25-11-18)9-19-13-27(6-7-29-23(19)22)14-20-12-24-15-26-20/h2-5,8-12,15H,6-7,13-14H2,1H3,(H,24,26)
• InChIKey: DMDFZPUPKURBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.908467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0456321
• LogD (pH = 7.4): 2.872236
• Log P: 2.92013
• 摩尔折射率: 111.6608 cm^3
• 极化性: 45.71518 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.59
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4