2,6-dimethyl-8-{[1-(thiophen-3-yl)propan-2-yl]amino}octan-2-ol

• ChemBase编号: 793607
• 分子式: C17H31NOS
• 平均质量: 297.49914
• 单一同位素质量: 297.21263562
• SMILES: s1cc(cc1)CC(NCCC(CCCC(O)(C)C)C)C
• Canonical SMILES: CC(CCNC(Cc1cscc1)C)CCCC(O)(C)C
• InChI: InChI=1S/C17H31NOS/c1-14(6-5-9-17(3,4)19)7-10-18-15(2)12-16-8-11-20-13-16/h8,11,13-15,18-19H,5-7,9-10,12H2,1-4H3
• InChIKey: CQDXXQXLAOKWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-8-{[1-(thiophen-3-yl)propan-2-yl]amino}octan-2-ol
• IUPAC传统名: 2,6-dimethyl-8-{[1-(thiophen-3-yl)propan-2-yl]amino}octan-2-ol
• 别名: 2,6-dimethyl-8-{[1-methyl-2-(3-thienyl)ethyl]amino}-2-octanol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9938288
• LogD (pH = 7.4): 1.5245018
• Log P: 4.22237
• 摩尔折射率: 88.7965 cm^3
• 极化性: 34.986633 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.83
• LOG S: -3.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 10