1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 661932
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1nc2c(cc1)cccc2)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H32N4O3/c32-27-19-30(16-24-8-7-23-5-1-2-6-26(23)29-24)17-25(34-20-22-4-3-11-28-14-22)18-31(27)15-21-9-12-33-13-10-21/h1-8,11,14,21,25H,9-10,12-13,15-20H2
• InChIKey: OEIKQJSZQHCONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-4-(2-quinolinylmethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -1.39

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4219807
• LogD (pH = 7.4): 2.0270329
• Log P: 2.042016
• 摩尔折射率: 130.1939 cm^3
• 极化性: 52.239956 Å^3
• 极化表面积: 67.79 Å^2