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

• ChemBase编号: 375665
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C(C)C)CC1CCOCC1
• Canonical SMILES: CC(N1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-16(2)22-12-19(26-15-18-5-3-4-8-21-18)13-23(20(24)14-22)11-17-6-9-25-10-7-17/h3-5,8,16-17,19H,6-7,9-15H2,1-2H3
• InChIKey: PYYYZTNDGVLHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-(propan-2-yl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-isopropyl-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-isopropyl-6-(2-pyridinylmethoxy)-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): -0.76436216
• LogD (pH = 7.4): 0.72434944
• Log P: 0.9332713
• 摩尔折射率: 100.8274 cm^3
• 极化性: 39.714024 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5