N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 344774
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C23H25FN4O3S/c1-28(14-16-4-6-18-19(11-16)27-32-26-18)22(30)8-10-23(9-7-21(29)25-23)13-15-3-5-17(24)20(12-15)31-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,25,29)
• InChIKey: AFIJHYQYPJAWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.5404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9142601
• LogD (pH = 7.4): 2.9142601
• Log P: 2.9142604
• 摩尔折射率: 120.1145 cm^3
• 极化性: 46.694798 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.47
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7