3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide

• ChemBase编号: 575403
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)c1cc(CN3C(CCC3)C)ccc1)cc2
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-13-4-3-9-23(13)12-14-5-2-6-15(10-14)19(24)21-16-7-8-17-18(11-16)26-20(25)22-17/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: BKGVRMABHSIMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide
• IUPAC传统名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
• 别名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.581865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20321417
• LogD (pH = 7.4): 1.9215462
• Log P: 2.924309
• 摩尔折射率: 102.3002 cm^3
• 极化性: 37.75718 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.0
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4