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

• ChemBase编号: 322744
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N(Cc2noc(c2)C2CC2)C)cc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-21-17(25-11)13-5-7-14(8-6-13)19-18(24)23(2)10-15-9-16(26-22-15)12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,19,24)
• InChIKey: MBYHRNQJAGNZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2478575
• LogD (pH = 7.4): 1.2478566
• Log P: 1.2478585
• 摩尔折射率: 107.7345 cm^3
• 极化性: 35.6747 Å^3
• 极化表面积: 97.29 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.13
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5