3-butyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 522904
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N(Cc2cscc2)CCCC)cc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(cc1)c1nnc(o1)C)Cc1cscc1
• InChI: InChI=1S/C19H22N4O2S/c1-3-4-10-23(12-15-9-11-26-13-15)19(24)20-17-7-5-16(6-8-17)18-22-21-14(2)25-18/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,20,24)
• InChIKey: NWIYNJZENZEYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-butyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-butyl-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.724515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2828515
• LogD (pH = 7.4): 3.2828496
• Log P: 3.2828515
• 摩尔折射率: 115.451 cm^3
• 极化性: 39.109413 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7