N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 386684
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc2c(c1)nsn2)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-32(19-21-9-12-24-25(17-21)31-35-30-24)27(34)14-16-28(15-13-26(33)29-28)18-20-7-10-23(11-8-20)22-5-3-2-4-6-22/h2-12,17H,13-16,18-19H2,1H3,(H,29,33)
• InChIKey: DUIYYEUDTWEEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.444494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5764546
• LogD (pH = 7.4): 4.576455
• Log P: 4.576455
• 摩尔折射率: 138.5711 cm^3
• 极化性: 55.454556 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8