2-(carbamoylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 650621
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CNC(=O)N)cccn1
• Canonical SMILES: O=C(CNC(=O)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C17H20N4O3/c1-11-5-3-6-12(2)15(11)24-16-13(7-4-8-19-16)9-20-14(22)10-21-17(18)23/h3-8H,9-10H2,1-2H3,(H,20,22)(H3,18,21,23)
• InChIKey: YFLXYCNVDJDNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.008887
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3828824
• LogD (pH = 7.4): 1.3829463
• Log P: 1.3829471
• 摩尔折射率: 89.9352 cm^3
• 极化性: 34.22667 Å^3
• 极化表面积: 106.34 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: 3
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 6