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

• ChemBase编号: 791539
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1CC)CN(C(=O)Nc1c(c(C(=O)N2CCCC2)ccc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1C)C(=O)N1CCCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C20H27N5O3/c1-4-17-22-18(28-23-17)13-24(5-2)20(27)21-16-10-8-9-15(14(16)3)19(26)25-11-6-7-12-25/h8-10H,4-7,11-13H2,1-3H3,(H,21,27)
• InChIKey: SXQIDWMMTOOGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2254305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.851138
• LogD (pH = 7.4): 2.8511376
• Log P: 2.8511384
• 摩尔折射率: 109.4007 cm^3
• 极化性: 39.61618 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.04
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6