N-(5-{[(1,4-dioxan-2-ylmethyl)(methyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide

• ChemBase编号: 464571
• 分子式: C17H25N3O6
• 平均质量: 367.3969
• 单一同位素质量: 367.17433554
• SMILES: C(=O)(N(CC1OCCOC1)C)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C17H25N3O6/c1-20(9-13-10-25-6-7-26-13)17(22)18-12-4-5-15(24-3)14(8-12)19-16(21)11-23-2/h4-5,8,13H,6-7,9-11H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: ZTLQULFDASKDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(1,4-dioxan-2-ylmethyl)(methyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• IUPAC传统名: N-(5-{[(1,4-dioxan-2-ylmethyl)(methyl)carbamoyl]amino}-2-methoxyphenyl)-2-methoxyacetamide
• 别名: N-[5-({[(1,4-dioxan-2-ylmethyl)(methyl)amino]carbonyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.514832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02497105
• LogD (pH = 7.4): 0.024939774
• Log P: 0.02497145
• 摩尔折射率: 96.9589 cm^3
• 极化性: 36.2538 Å^3
• 极化表面积: 98.36 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.99
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7