3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methylurea

• ChemBase编号: 826400
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: n1c(onc1CCN(C(=O)Nc1cc2oc(nc2cc1)SCC)C)C1CC1
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N5O3S/c1-3-27-18-20-13-7-6-12(10-14(13)25-18)19-17(24)23(2)9-8-15-21-16(26-22-15)11-4-5-11/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,19,24)
• InChIKey: HEVCZASNLMSCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methylurea
• IUPAC传统名: 3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-methylurea
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.81184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.697645
• LogD (pH = 7.4): 3.6976435
• Log P: 3.6976452
• 摩尔折射率: 104.3649 cm^3
• 极化性: 39.73971 Å^3
• 极化表面积: 97.29 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7