N-cyclopropyl-2-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 400175
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(CC(=O)NC2CC2)CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)CC(=O)NC1CC1
• InChI: InChI=1S/C16H25N3O4/c20-11-15-4-3-14(23-15)9-18-5-6-19(8-13(21)7-18)10-16(22)17-12-1-2-12/h3-4,12-13,20-21H,1-2,5-11H2,(H,17,22)
• InChIKey: NUYGRXSFDFDERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)acetamide
• 别名: N-cyclopropyl-2-(6-hydroxy-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.634856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3392327
• LogD (pH = 7.4): -1.6787311
• Log P: -1.2953935
• 摩尔折射率: 85.7123 cm^3
• 极化性: 33.373516 Å^3
• 极化表面积: 89.18 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: 3
• Log P: -1.06
• LOG S: -1.96
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 6