3-[(dimethylamino)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 655506
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(noc1C)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-15(16(19-24-13)14-7-5-4-6-8-14)17(22)21-10-9-18(23,12-21)11-20(2)3/h4-8,23H,9-12H2,1-3H3
• InChIKey: IVCBONGGVQUORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1270833
• LogD (pH = 7.4): -0.52917033
• Log P: 1.0689337
• 摩尔折射率: 93.0533 cm^3
• 极化性: 36.173195 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.08
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4