3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase编号: 512459
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN(C(=O)Nc1c(c(n2cccc2)ccc1)C)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-15(6-5-7-16(13)24-10-3-4-11-24)20-19(25)23(2)12-17-21-18(22-26-17)14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,20,25)
• InChIKey: KSYXJBJAZDTMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(pyrrol-1-yl)phenyl]urea
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.411069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8547258
• LogD (pH = 7.4): 3.8547254
• Log P: 3.8547258
• 摩尔折射率: 110.764 cm^3
• 极化性: 37.35168 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.97
• LOG S: -3.44
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5