3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 391984
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ncccc1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O4/c25-19-7-5-16(22-19)13-24(12-15-3-1-2-8-21-15)20(26)23-14-4-6-17-18(11-14)28-10-9-27-17/h1-4,6,8,11,16H,5,7,9-10,12-13H2,(H,22,25)(H,23,26)/t16-/m0/s1
• InChIKey: UVCGLHVHAIHTNU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.241674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71716756
• LogD (pH = 7.4): 0.7345733
• Log P: 0.7348007
• 摩尔折射率: 102.2411 cm^3
• 极化性: 39.07384 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -1.67
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5