6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 705429
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C28H33N3O3/c32-28-20-30(17-24-10-13-29-27-9-5-4-8-26(24)27)18-25(34-21-23-6-2-1-3-7-23)19-31(28)16-22-11-14-33-15-12-22/h1-10,13,22,25H,11-12,14-21H2
• InChIKey: FWEUTJUJRUVFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(4-quinolinylmethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4035898
• LogD (pH = 7.4): 2.9356425
• Log P: 3.1782167
• 摩尔折射率: 132.873 cm^3
• 极化性: 53.155205 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7