N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 696267
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc2c(s1)cccc2)C)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18N4O3S/c1-18(9-13-17-10-6-4-5-7-12(10)24-13)14(21)8-11-15(22)20(3)16(23)19(11)2/h4-7,11H,8-9H2,1-3H3
• InChIKey: REGVNBCMRREZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.178976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5023083
• LogD (pH = 7.4): 0.5023583
• Log P: 0.50235903
• 摩尔折射率: 87.9947 cm^3
• 极化性: 35.133667 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4