N-methyl-2-oxo-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 416699
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C1(=O)C(C(=O)N(Cc2nc3c(s2)CCCC3)C)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(13-18-21-16-9-5-6-10-17(16)26-18)19(24)15-11-12-23(20(15)25)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
• InChIKey: HZYMHZIYBVTCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-2-oxo-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.057355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5917492
• LogD (pH = 7.4): 2.5921495
• Log P: 2.5921555
• 摩尔折射率: 100.984 cm^3
• 极化性: 38.753845 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4