2-(dimethylamino)-N-(5-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)acetamide

• ChemBase编号: 701709
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)NCC1OCCOC1
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCC1COCCO1)C
• InChI: InChI=1S/C17H26N4O4/c1-12-4-5-13(8-15(12)20-16(22)10-21(2)3)19-17(23)18-9-14-11-24-6-7-25-14/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,22)(H2,18,19,23)
• InChIKey: QURDDXCACCEHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(5-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(5-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)acetamide
• 别名: N~1~-[5-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)-2-methylphenyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• 摩尔折射率: 97.6158 cm^3
• 极化性: 36.26173 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.185644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1295801
• LogD (pH = 7.4): 0.33900666
• Log P: 0.5380081

Provided by Chembridge

• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.05