cyclopentyl 4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 476017
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(C(=O)OC3CCCC3)cc2)CCN1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C18H24N4O4/c23-16(26-15-3-1-2-4-15)13-5-7-14(8-6-13)21-17(24)19-9-11-22-12-10-20-18(22)25/h5-8,15H,1-4,9-12H2,(H,20,25)(H2,19,21,24)
• InChIKey: OPQFSLHMVWOUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.707191
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4234099
• LogD (pH = 7.4): 1.423408
• Log P: 1.4234099
• 摩尔折射率: 96.8276 cm^3
• 极化性: 36.448444 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7