N-(butan-2-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 552741
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cscc2)C(CC)C)ccc1C
• Canonical SMILES: CCC(N(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1cscc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-4-15(3)23(12-16-7-10-26-13-16)19(24)17-6-5-14(2)18(11-17)22-9-8-21-20(22)25/h5-7,10-11,13,15H,4,8-9,12H2,1-3H3,(H,21,25)
• InChIKey: GPQRQDSFAMNECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-(sec-butyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.405862
• LogD (pH = 7.4): 3.405862
• Log P: 3.405862
• 摩尔折射率: 104.9641 cm^3
• 极化性: 39.509216 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5