N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

• ChemBase编号: 590290
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: C1(=O)N(CC(=O)N(Cc2sc3c(c2)cccc3)C)CCN1C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CN1CCN(C1=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-17-7-8-19(16(17)21)11-15(20)18(2)10-13-9-12-5-3-4-6-14(12)22-13/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: KONHITCDPAMINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.40664
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2106756
• LogD (pH = 7.4): 1.2106756
• Log P: 1.2106756
• 摩尔折射率: 86.1974 cm^3
• 极化性: 34.04768 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4