2-benzyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 574560
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(21-15-11-24-12-17(15)22-8-4-5-9-22)16-13-25-18(20-16)10-14-6-2-1-3-7-14/h1-3,6-7,13,15,17H,4-5,8-12H2,(H,21,23)/t15-,17-/m0/s1
• InChIKey: IHYISASMAQLZKO-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.615156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2989799
• LogD (pH = 7.4): 1.969523
• Log P: 2.3750856
• 摩尔折射率: 98.0071 cm^3
• 极化性: 37.80815 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5