1-(3-butoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 859491
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(OCCCC)ccc1)C)C1CCCC1
• Canonical SMILES: CCCCOc1cccc(c1)NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-3-4-12-28-20-11-7-8-18(14-20)23-22(27)24(2)15-17-13-21(26)25(16-17)19-9-5-6-10-19/h7-8,11,14,17,19H,3-6,9-10,12-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: FHMAUOCSTFMNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9781868
• LogD (pH = 7.4): 2.9781861
• Log P: 2.978187
• 摩尔折射率: 111.3359 cm^3
• 极化性: 42.555122 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8