N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 430435
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(NCC1OCCOC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1COCCO1
• InChI: InChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: SCUCVDWVPSQLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.863555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5048848
• LogD (pH = 7.4): 1.5048851
• Log P: 1.5048851
• 摩尔折射率: 85.0502 cm^3
• 极化性: 32.787785 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.23
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6