1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(furan-2-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 707963
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(noc1C1CC1)N1CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C1CC1)Cc1ccco1
• InChI: InChI=1S/C15H20N4O3/c20-12-8-18(10-13-2-1-7-21-13)5-6-19(9-12)15-16-14(22-17-15)11-3-4-11/h1-2,7,11-12,20H,3-6,8-10H2
• InChIKey: OSLYDMRAEZNEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(furan-2-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(furan-2-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(2-furylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.403145
• LogD (pH = 7.4): 1.1119777
• Log P: 1.3424668
• 摩尔折射率: 81.9047 cm^3
• 极化性: 30.286049 Å^3
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.7
• LOG S: 0.19
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 4