2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 464260
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C(=O)(c1c2c(OCCO2)ccc1)N1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccc2c1OCCO2)CC(=O)N
• InChI: InChI=1S/C16H21N3O5/c17-14(21)10-18-4-5-19(9-11(20)8-18)16(22)12-2-1-3-13-15(12)24-7-6-23-13/h1-3,11,20H,4-10H2,(H2,17,21)
• InChIKey: PNLKVIPFEPLIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.436308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7966602
• LogD (pH = 7.4): -1.338308
• Log P: -1.3278039
• 摩尔折射率: 85.8066 cm^3
• 极化性: 33.083206 Å^3
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.49
• 极化表面积: 105.33 Å^2
• 可自由旋转的化学键: 3