N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 542518
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1c2c(ccc1)cccc2)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc2c1cccc2)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H21N3O3/c24-18-10-11-21-20(26)23(18)13-19(25)22(16-8-9-16)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,16H,8-13H2,(H,21,26)
• InChIKey: XNBBKKQBEBFVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.595807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3083756
• LogD (pH = 7.4): 1.3083752
• Log P: 1.3083756
• 摩尔折射率: 96.6164 cm^3
• 极化性: 38.40706 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5