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

• ChemBase编号: 633485
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(Nc1c(c(n2cccc2)ccc1)C)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H27N3O2/c1-16-18(10-5-11-19(16)23-13-3-4-14-23)21-20(24)22(2)12-6-8-17-9-7-15-25-17/h3-5,10-11,13-14,17H,6-9,12,15H2,1-2H3,(H,21,24)
• InChIKey: GPPDSAVPICQNQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7956142
• LogD (pH = 7.4): 3.7956138
• Log P: 3.7956142
• 摩尔折射率: 111.9494 cm^3
• 极化性: 38.945374 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.31
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6