N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 512431
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CN(C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C)C1CC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N5O3/c1-11-3-4-13(9-14(11)23-8-7-19-18(23)25)17(24)22(2)10-15-20-16(21-26-15)12-5-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,25)
• InChIKey: LBZBDCBGOQPOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.6240757
• LogD (pH = 7.4): 1.6240758
• Log P: 1.6240758
• 摩尔折射率: 96.1336 cm^3
• 极化性: 35.237007 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: -1.06
• LOG S: -2.2
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1