3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 423542
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(c2cc(NC(=O)N(CCCC3OCCC3)C)ccc2)CCN1C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-21(10-4-8-17-9-5-13-26-17)18(24)20-15-6-3-7-16(14-15)23-12-11-22(2)19(23)25/h3,6-7,14,17H,4-5,8-13H2,1-2H3,(H,20,24)
• InChIKey: JKOCSCIWSBIMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 3-methyl-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.14546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3647323
• LogD (pH = 7.4): 1.3647316
• Log P: 1.3647323
• 摩尔折射率: 101.6358 cm^3
• 极化性: 38.186775 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6