3-(3-hydroxy-3-methylbutyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 434151
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,24)8-6-13-4-3-5-14(10-13)17(23)19-9-7-15-11-16(22)21-12-20-15/h3-5,10-12,24H,6-9H2,1-2H3,(H,19,23)(H,20,21,22)
• InChIKey: RXEFZPVZILSIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.73283
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1209302
• LogD (pH = 7.4): 2.1209135
• Log P: 2.1209335
• 摩尔折射率: 93.0105 cm^3
• 极化性: 35.0133 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.82
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7