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

• ChemBase编号: 726853
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)NC)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H23N5O4/c1-5-14-20-21-15(26-14)10-22(6-2)17(24)19-12-9-11(16(23)18-3)7-8-13(12)25-4/h7-9H,5-6,10H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: AWLPSSILPHGCBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20089512
• LogD (pH = 7.4): 0.20087345
• Log P: 0.2008957
• 摩尔折射率: 98.5108 cm^3
• 极化性: 35.628887 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7