N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 342979
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-11-9-23(18(26)21-17(11)25)10-16(24)22(2)7-6-15-19-13-5-4-12(27-3)8-14(13)20-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,20)(H,21,25,26)
• InChIKey: OFDRMERIZZSUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.99828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4112511
• LogD (pH = 7.4): 0.033660904
• Log P: 0.045567606
• 摩尔折射率: 96.936 cm^3
• 极化性: 38.259712 Å^3
• 极化表面积: 107.63 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.54
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6