4-(5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 677167
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2CC(CN(C)C)COCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,22)8-7-15-5-6-16(24-15)17(21)20-9-10-23-13-14(12-20)11-19(3)4/h5-6,14,22H,9-13H2,1-4H3
• InChIKey: SGXDWDKVIFAXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)-2-furyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7869825
• LogD (pH = 7.4): -1.3082721
• Log P: 0.5090619
• 摩尔折射率: 90.354 cm^3
• 极化性: 35.01026 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.42
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5