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

• ChemBase编号: 615652
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC(C2CC2)c2nccc(c2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C21H23N5O2/c1-12-8-9-22-18(10-12)19(15-6-7-15)24-21(27)23-17-11-16(5-4-13(17)2)20-26-25-14(3)28-20/h4-5,8-11,15,19H,6-7H2,1-3H3,(H2,23,24,27)
• InChIKey: BHSVOCVOLANKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.343287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.762303
• LogD (pH = 7.4): 2.8369627
• Log P: 2.8380103
• 摩尔折射率: 118.6655 cm^3
• 极化性: 40.511562 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 1.72
• LOG S: -2.12
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5