3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide

• ChemBase编号: 591435
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(C(=O)NC)ccc1OC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)NC)Cc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4/c1-5-21(9-14-18-10(2)25-20-14)16(23)19-12-8-11(15(22)17-3)6-7-13(12)24-4/h6-8H,5,9H2,1-4H3,(H,17,22)(H,19,23)
• InChIKey: DXLVUZICBVVNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• 别名: 3-[({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.670229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89561653
• LogD (pH = 7.4): 0.89559454
• Log P: 0.89561707
• 摩尔折射率: 93.7581 cm^3
• 极化性: 33.80282 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.33
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6