N-(2-methoxyethyl)-3-methyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 700606
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: C1(=O)N(CCNC(=O)Nc2c(cc(C(=O)NCCOC)cc2)C)CCN1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H25N5O4/c1-12-11-13(15(23)18-7-10-26-2)3-4-14(12)21-16(24)19-5-8-22-9-6-20-17(22)25/h3-4,11H,5-10H2,1-2H3,(H,18,23)(H,20,25)(H2,19,21,24)
• InChIKey: MFRQHIQFHYIDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.943236
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.39400682
• LogD (pH = 7.4): -0.39400774
• Log P: -0.39400658
• 摩尔折射率: 98.4489 cm^3
• 极化性: 36.23403 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 8