5-methyl-3-{3-oxo-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 343962
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCCC1c1ccccn1)c(=O)o2
• InChI: InChI=1S/C20H21N3O3/c1-14-7-8-18-17(13-14)23(20(25)26-18)12-9-19(24)22-11-4-6-16(22)15-5-2-3-10-21-15/h2-3,5,7-8,10,13,16H,4,6,9,11-12H2,1H3
• InChIKey: MTFHLARPYUVQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-oxo-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-3-{3-oxo-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]propyl}-1,3-benzoxazol-2-one
• 别名: 5-methyl-3-{3-oxo-3-[2-(2-pyridinyl)-1-pyrrolidinyl]propyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.256273
• LogD (pH = 7.4): 2.270363
• Log P: 2.270546
• 摩尔折射率: 96.0407 cm^3
• 极化性: 37.14266 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.98
• LOG S: -2.15
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4