5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 636783
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(oc(cc1)CN1CC(CN(CC1)CCO)O)C(=O)NC
• Canonical SMILES: OCCN1CCN(CC(C1)O)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C14H23N3O4/c1-15-14(20)13-3-2-12(21-13)10-17-5-4-16(6-7-18)8-11(19)9-17/h2-3,11,18-19H,4-10H2,1H3,(H,15,20)
• InChIKey: XUPIRFNNOIRQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.723466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.088033
• LogD (pH = 7.4): -2.3085802
• Log P: -1.5041107
• 摩尔折射率: 79.1491 cm^3
• 极化性: 30.228071 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.41
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 5