1-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-(furan-2-ylmethyl)urea

• ChemBase编号: 586949
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)NCc2occc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)NCc1ccco1
• InChI: InChI=1S/C19H22N4O2/c20-10-16-4-1-2-5-17(16)14-23-8-7-15(13-23)11-21-19(24)22-12-18-6-3-9-25-18/h1-6,9,15H,7-8,11-14H2,(H2,21,22,24)
• InChIKey: XQBCCRZWTCHQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-(furan-2-ylmethyl)urea
• IUPAC传统名: 1-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-(furan-2-ylmethyl)urea
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-N'-(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.551588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6633319
• LogD (pH = 7.4): 1.0464352
• Log P: 1.5332023
• 摩尔折射率: 95.843 cm^3
• 极化性: 36.487736 Å^3
• 极化表面积: 81.3 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 81.3 Å^2
• 可自由旋转的化学键: 6