N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 318540
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C(=O)(NC(CO)(CO)C)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NC(CO)(CO)C)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C18H27NO4/c1-3-16(17(22)19-18(2,11-20)12-21)23-15-9-8-13-6-4-5-7-14(13)10-15/h8-10,16,20-21H,3-7,11-12H2,1-2H3,(H,19,22)
• InChIKey: YHZGMOCPCFEJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• Acid pKa: 12.764732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2139719
• LogD (pH = 7.4): 2.2139702
• Log P: 2.2139719
• 摩尔折射率: 88.7178 cm^3
• 极化性: 34.675312 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.46
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7