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

• ChemBase编号: 817513
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: n1nc(oc1CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C15H18ClN5O3/c1-10-19-20-14(24-10)9-17-15(22)18-13-8-11(2-3-12(13)16)21-4-6-23-7-5-21/h2-3,8H,4-7,9H2,1H3,(H2,17,18,22)
• InChIKey: MJZXQBFALLDGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.077864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4968169
• LogD (pH = 7.4): 0.49681014
• Log P: 0.4968188
• 摩尔折射率: 92.1082 cm^3
• 极化性: 33.29567 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4