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

• ChemBase编号: 703711
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C25H33NO3/c1-19-8-4-5-10-22(19)17-26(18-23-12-7-15-29-23)24(27)21-11-6-9-20(16-21)13-14-25(2,3)28/h4-6,8-11,16,23,28H,7,12-15,17-18H2,1-3H3
• InChIKey: SMMLKKAHBWQMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methylbenzyl)-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): 4.5907536
• LogD (pH = 7.4): 4.5907536
• Log P: 4.5907536
• 摩尔折射率: 118.0672 cm^3
• 极化性: 45.282833 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8