2-methyl-6-{[3-(5-methylfuran-2-yl)butyl]amino}heptan-2-ol

• ChemBase编号: 715049
• 分子式: C17H31NO2
• 平均质量: 281.43354
• 单一同位素质量: 281.23547924
• SMILES: c1(oc(cc1)C)C(CCNC(CCCC(O)(C)C)C)C
• Canonical SMILES: CC(NCCC(c1ccc(o1)C)C)CCCC(O)(C)C
• InChI: InChI=1S/C17H31NO2/c1-13(16-9-8-15(3)20-16)10-12-18-14(2)7-6-11-17(4,5)19/h8-9,13-14,18-19H,6-7,10-12H2,1-5H3
• InChIKey: SUDNDEWZMLHLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[3-(5-methylfuran-2-yl)butyl]amino}heptan-2-ol
• IUPAC传统名: 2-methyl-6-{[3-(5-methylfuran-2-yl)butyl]amino}heptan-2-ol
• 别名: 2-methyl-6-{[3-(5-methyl-2-furyl)butyl]amino}-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.054512538
• LogD (pH = 7.4): 0.3403976
• Log P: 3.1792135
• 摩尔折射率: 84.7073 cm^3
• 极化性: 33.12914 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -2.96
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 9