1-(3-chloro-4-methylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 511697
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(c(cc1)C)Cl)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-13-7-8-15(10-17(13)20)21-19(25)22(2)11-14-9-18(24)23(12-14)16-5-3-4-6-16/h7-8,10,14,16H,3-6,9,11-12H2,1-2H3,(H,21,25)
• InChIKey: FMQKOQMFTUHANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• 别名: N'-(3-chloro-4-methylphenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.506831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9294252
• LogD (pH = 7.4): 2.9294252
• Log P: 2.9294255
• 摩尔折射率: 100.8451 cm^3
• 极化性: 38.159576 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4