3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 397513
• 分子式: C22H26ClN3O2S
• 平均质量: 431.97874
• 单一同位素质量: 431.14342577
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)CCCC2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H26ClN3O2S/c23-16-7-5-15(6-8-16)13-22(12-10-20(28)26-22)11-9-19(27)24-14-21-25-17-3-1-2-4-18(17)29-21/h5-8H,1-4,9-14H2,(H,24,27)(H,26,28)
• InChIKey: IZRCXRPCAFGULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.878495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3561268
• LogD (pH = 7.4): 3.3565316
• Log P: 3.356538
• 摩尔折射率: 114.3925 cm^3
• 极化性: 44.332466 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.34
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7