4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzamide

• ChemBase编号: 760621
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(CC(CN(Cc2ccc(C(=O)N)cc2)CC1)O)C(CO)CO
• Canonical SMILES: OCC(N1CCN(CC(C1)O)Cc1ccc(cc1)C(=O)N)CO
• InChI: InChI=1S/C16H25N3O4/c17-16(23)13-3-1-12(2-4-13)7-18-5-6-19(9-15(22)8-18)14(10-20)11-21/h1-4,14-15,20-22H,5-11H2,(H2,17,23)
• InChIKey: RWMIAMRUFSGKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[4-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzamide
• 别名: 4-({6-hydroxy-4-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4-diazepan-1-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.08937
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.26922
• LogD (pH = 7.4): -2.4851117
• Log P: -1.3383695
• 摩尔折射率: 87.9465 cm^3
• 极化性: 33.940548 Å^3
• 极化表面积: 110.26 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: 4
• Log P: -0.7
• LOG S: -2.27
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6