1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 693987
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCN1CCCC1)c1nnc(o1)C
• InChI: InChI=1S/C17H23N5O3/c1-12-20-21-16(25-12)13-5-6-15(24-2)14(11-13)19-17(23)18-7-10-22-8-3-4-9-22/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,23)
• InChIKey: BSRZHDGJESGADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8212385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3574252
• LogD (pH = 7.4): -0.602105
• Log P: 0.49713215
• 摩尔折射率: 106.9856 cm^3
• 极化性: 36.041073 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6