2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 632832
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C17H21N3O4/c1-19(10-13-12-6-3-4-7-14(12)24-18-13)16(21)11-20-9-5-8-15(23-2)17(20)22/h5,8-9H,3-4,6-7,10-11H2,1-2H3
• InChIKey: IVSZTVGOIBOHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.261923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6117711
• LogD (pH = 7.4): 0.6117721
• Log P: 0.6117721
• 摩尔折射率: 90.4069 cm^3
• 极化性: 33.173836 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5