3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 349398
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)COC2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19-6-5-18(22-19)11-24(10-14-2-1-7-21-9-14)20(26)23-17-4-3-15-12-27-13-16(15)8-17/h1-4,7-9,18H,5-6,10-13H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: QPAIFGNJDFCCAT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(1,3-dihydro-2-benzofuran-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(1,3-dihydro-2-benzofuran-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.152116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6949717
• LogD (pH = 7.4): 0.76619065
• Log P: 0.76720035
• 摩尔折射率: 101.9276 cm^3
• 极化性: 38.37454 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.15
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5