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

• ChemBase编号: 466525
• 分子式: C16H18ClN5O4
• 平均质量: 379.79822
• 单一同位素质量: 379.10473176
• SMILES: n1nc(oc1CNC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Cl)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C16H18ClN5O4/c1-10-20-21-14(26-10)9-18-16(24)19-13-8-11(2-3-12(13)17)15(23)22-4-6-25-7-5-22/h2-3,8H,4-7,9H2,1H3,(H2,18,19,24)
• InChIKey: PRZHRDHMETZDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.994343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31323287
• LogD (pH = 7.4): -0.31324312
• Log P: -0.3132326
• 摩尔折射率: 96.5514 cm^3
• 极化性: 35.0718 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.85
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4