N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 636415
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C1(=O)N(CC(=O)N(Cc2nc3c(s2)CCCC3)C)CCN1C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1CCN(C1=O)C
• InChI: InChI=1S/C15H22N4O2S/c1-17-7-8-19(15(17)21)10-14(20)18(2)9-13-16-11-5-3-4-6-12(11)22-13/h3-10H2,1-2H3
• InChIKey: PPWVUSFJGPIDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.39056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39237386
• LogD (pH = 7.4): 0.3927751
• Log P: 0.3927802
• 摩尔折射率: 84.6051 cm^3
• 极化性: 32.211597 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4