5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 754511
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(C1)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C19H25N3O3S/c1-5-20-19-21-12(2)17(26-19)18(23)22-9-8-13(11-22)15-10-14(24-3)6-7-16(15)25-4/h6-7,10,13H,5,8-9,11H2,1-4H3,(H,20,21)
• InChIKey: PUUIDSGXNWBEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2967262
• LogD (pH = 7.4): 2.2969062
• Log P: 2.2969084
• 摩尔折射率: 103.9635 cm^3
• 极化性: 38.827293 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6