3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 378859
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(CC1OCCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CC1CCCO1
• InChI: InChI=1S/C18H27NO3/c1-18(2,21)10-9-14-6-4-7-15(12-14)17(20)19(3)13-16-8-5-11-22-16/h4,6-7,12,16,21H,5,8-11,13H2,1-3H3
• InChIKey: QKOGCMPCFUUDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.352859
• LogD (pH = 7.4): 2.352859
• Log P: 2.352859
• 摩尔折射率: 88.4134 cm^3
• 极化性: 33.920727 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6