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

• ChemBase编号: 703107
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c3c(sc2)CCCC3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H23N3O2S/c1-13-6-7-14(10-17(13)23-9-8-21-20(23)25)19(24)22-11-15-12-26-18-5-3-2-4-16(15)18/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: XFIKVNFBYJGDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4709742
• LogD (pH = 7.4): 3.4709742
• Log P: 3.4709742
• 摩尔折射率: 103.7963 cm^3
• 极化性: 38.626274 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: 3.14
• LOG S: -4.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4