3-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 379003
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H22N2O4/c24-14-17-5-3-4-15(11-17)10-16-8-9-22(12-16)20(25)13-23-18-6-1-2-7-19(18)27-21(23)26/h1-7,11,16,24H,8-10,12-14H2
• InChIKey: NEBWVNJCYWIOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
• 别名: 3-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.784843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8958787
• LogD (pH = 7.4): 1.8958787
• Log P: 1.8958787
• 摩尔折射率: 100.6048 cm^3
• 极化性: 38.73464 Å^3

Provided by Chembridge

• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.69