3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase编号: 817374
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(ccs1)C)CN1CC(CNC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)NCC1CCN(C1)Cc1sccc1C
• InChI: InChI=1S/C18H23N3OS/c1-14-8-10-23-17(14)13-21-9-7-15(12-21)11-19-18(22)20-16-5-3-2-4-6-16/h2-6,8,10,15H,7,9,11-13H2,1H3,(H2,19,20,22)
• InChIKey: ACVQGDUDLDBOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC传统名: 3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• 别名: N-({1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.588296
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.0021683304
• LogD (pH = 7.4): 1.4135147
• Log P: 3.3362575
• 摩尔折射率: 96.6074 cm^3
• 极化性: 36.348328 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.26
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5