3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 324498
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-11-10-12(2)20-17(23)16(11)19(24)22-9-5-7-14(22)18-21-13-6-3-4-8-15(13)25-18/h3-4,6,8,10,14H,5,7,9H2,1-2H3,(H,20,23)
• InChIKey: ZUDQRDKIYLMDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.245523
• LogD (pH = 7.4): 2.245478
• Log P: 2.2455678
• 摩尔折射率: 98.1329 cm^3
• 极化性: 38.196644 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2