N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 710181
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(=O)n(CC(=O)NC[C@@H]2Oc3c(CC2)cccc3)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c20-15(11-19-9-3-8-17-16(19)21)18-10-13-7-6-12-4-1-2-5-14(12)22-13/h1-5,8-9,13H,6-7,10-11H2,(H,18,20)/t13-/m1/s1
• InChIKey: WBYCDEDWLAWVFV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.095991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66026014
• LogD (pH = 7.4): 0.6602602
• Log P: 0.6602602
• 摩尔折射率: 80.912 cm^3
• 极化性: 30.814135 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.86
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4