N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 554736
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c1-12(13-7-5-6-10-18-13)19(2)16(21)11-20-14-8-3-4-9-15(14)23-17(20)22/h3-10,12H,11H2,1-2H3
• InChIKey: IPCRWHSYRNWFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.134526
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4565889
• LogD (pH = 7.4): 1.4709361
• Log P: 1.4711224
• 摩尔折射率: 83.5077 cm^3
• 极化性: 32.428524 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.09
• LOG S: -1.1
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4