4-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 435237
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(ccs2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1sccc1C
• InChI: InChI=1S/C17H19N3O2S/c1-11-3-4-13(9-14(11)20-7-6-18-17(20)22)16(21)19-10-15-12(2)5-8-23-15/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: ZWBBXRTXEPPXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[(3-methyl-2-thienyl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.699785
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5321414
• LogD (pH = 7.4): 2.5321414
• Log P: 2.5321414
• 摩尔折射率: 91.2013 cm^3
• 极化性: 33.920536 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4