3-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-phenoxyphenyl)urea

• ChemBase编号: 401840
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1ccc(Oc2ccccc2)cc1)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-22-12-11-15(14-22)13-20-19(23)21-16-7-9-18(10-8-16)24-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H2,20,21,23)
• InChIKey: IWYWWNVGLXSREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-phenoxyphenyl)urea
• IUPAC传统名: 3-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-phenoxyphenyl)urea
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-N'-(4-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.0680895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5221256
• LogD (pH = 7.4): 1.06469
• Log P: 2.6857688
• 摩尔折射率: 96.3045 cm^3
• 极化性: 36.67704 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.62
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5