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

• ChemBase编号: 774899
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(CN2CCOCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)CN1CCOCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H27N5O3/c1-3-17-21-22-18(27-17)14-24(4-2)19(25)20-16-7-5-15(6-8-16)13-23-9-11-26-12-10-23/h5-8H,3-4,9-14H2,1-2H3,(H,20,25)
• InChIKey: KEPYBJVYDFBQKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.353516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3475449
• LogD (pH = 7.4): 0.90192366
• Log P: 1.007147
• 摩尔折射率: 105.6897 cm^3
• 极化性: 39.05546 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7