1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 854626
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccncc2)CN(CC1=O)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C25H30N4O2/c1-19(2)13-29-16-22(31-18-20-7-10-26-11-8-20)15-28(17-25(29)30)14-21-9-12-27-24-6-4-3-5-23(21)24/h3-12,19,22H,13-18H2,1-2H3
• InChIKey: ZJQYEMKEYAXGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-(4-pyridinylmethoxy)-4-(4-quinolinylmethyl)-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): 1.010438
• LogD (pH = 7.4): 2.5732605
• Log P: 2.7830606
• 摩尔折射率: 121.1668 cm^3
• 极化性: 48.610874 Å^3
• 极化表面积: 58.56 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: 4.23
• LOG S: -2.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6