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

• ChemBase编号: 421470
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H32N4O3/c32-27-19-30(16-22-8-12-29-26-7-2-1-6-25(22)26)17-24(34-20-23-5-3-4-11-28-23)18-31(27)15-21-9-13-33-14-10-21/h1-8,11-12,21,24H,9-10,13-20H2
• InChIKey: CGVNOWNRAUEZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.1939 cm^3
• 极化性: 52.2407 Å^3
• 极化表面积: 67.79 Å^2
• 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): 0.42520398
• LogD (pH = 7.4): 1.8637394
• Log P: 2.042016

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: -2.03