3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 417792
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(c2ncsc2)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C(C)(C)C)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H26N4O2S/c1-20(2,3)24-11-14(8-18(24)25)10-23(4)19(26)22-16-7-5-6-15(9-16)17-12-27-13-21-17/h5-7,9,12-14H,8,10-11H2,1-4H3,(H,22,26)
• InChIKey: ICLXJUIMWUPSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[3-(1,3-thiazol-4-yl)phenyl]urea
• 别名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[3-(1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.215333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2030184
• LogD (pH = 7.4): 2.2030842
• Log P: 2.2030857
• 摩尔折射率: 108.3641 cm^3
• 极化性: 42.116142 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5