1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 573116
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc2scnc2cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C19H24N4O2S/c1-22(10-13-8-18(24)23(11-13)15-4-2-3-5-15)19(25)21-14-6-7-16-17(9-14)26-12-20-16/h6-7,9,12-13,15H,2-5,8,10-11H2,1H3,(H,21,25)
• InChIKey: WZGKMFZSKLEMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(1,3-benzothiazol-6-yl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• 别名: N'-1,3-benzothiazol-6-yl-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.01987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9520193
• LogD (pH = 7.4): 1.9521823
• Log P: 1.9521854
• 摩尔折射率: 102.0698 cm^3
• 极化性: 39.80774 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4