2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 771304
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: C(=O)(c1c(O)cccc1O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)C1CCCc2c1cccc2
• InChI: InChI=1S/C18H19NO3/c1-19(18(22)17-15(20)10-5-11-16(17)21)14-9-4-7-12-6-2-3-8-13(12)14/h2-3,5-6,8,10-11,14,20-21H,4,7,9H2,1H3
• InChIKey: HILQCMNRFYJLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 2,6-dihydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.019718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6760726
• LogD (pH = 7.4): 4.5837345
• Log P: 4.6773734
• 摩尔折射率: 85.686 cm^3
• 极化性: 32.362846 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.56
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2