3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 655478
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1cc(c2ncsc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-24(10-17-22-18(26-23-17)13-5-2-3-6-13)19(25)21-15-8-4-7-14(9-15)16-11-27-12-20-16/h4,7-9,11-13H,2-3,5-6,10H2,1H3,(H,21,25)
• InChIKey: LSMCRPIGSXCGGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.167785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8826368
• LogD (pH = 7.4): 3.8827114
• Log P: 3.882713
• 摩尔折射率: 105.145 cm^3
• 极化性: 40.02087 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.63
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5