N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase编号: 443989
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(onc1C)C)CNC(=O)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CCc1[nH]c2c(n1)c(C)c(cc2)C)NCc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O2/c1-10-5-6-15-18(11(10)2)21-16(20-15)7-8-17(23)19-9-14-12(3)22-24-13(14)4/h5-6H,7-9H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: ZEPRONFGFHLOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide
• 别名: 3-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.598922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4133283
• LogD (pH = 7.4): 2.049106
• Log P: 2.0709577
• 摩尔折射率: 92.8996 cm^3
• 极化性: 35.839684 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5