1-benzyl-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 341940
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1cccnc1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H27N3O5/c1-18-23(31-11-10-30-18)24(29)27-15-21(32-17-20-8-5-9-25-12-20)14-26(22(28)16-27)13-19-6-3-2-4-7-19/h2-9,12,21H,10-11,13-17H2,1H3
• InChIKey: QMSFVLIZJJSULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385836
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32154143
• LogD (pH = 7.4): 0.38086376
• Log P: 0.38168913
• 摩尔折射率: 119.7178 cm^3
• 极化性: 45.776367 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.24
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6