3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 677025
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC1CN(C(=O)C1)CCOC)C
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H23N5O3/c1-11-19-14-4-3-13(8-15(14)20-11)21-17(24)18-9-12-7-16(23)22(10-12)5-6-25-2/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,19,20)(H2,18,21,24)
• InChIKey: PAFANUNWSIBPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-N'-(2-methyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.375944
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2073872
• LogD (pH = 7.4): -0.43939388
• Log P: -0.4040711
• 摩尔折射率: 94.0839 cm^3
• 极化性: 36.496662 Å^3
• 极化表面积: 99.35 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: 3
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6