N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 495925
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: C1(C(=O)N(Cc2cc3c(nsn3)cc2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c1-23(10-13-5-6-16-17(8-13)22-27-21-16)19(26)14-9-18(25)24(11-14)12-15-4-2-3-7-20-15/h2-8,14H,9-12H2,1H3
• InChIKey: DYHAKNMPJGQPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1018165
• LogD (pH = 7.4): 1.1192755
• Log P: 1.119503
• 摩尔折射率: 101.8846 cm^3
• 极化性: 39.912804 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.19
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5