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

• ChemBase编号: 388105
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2CCOCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C17H24N4O3/c1-13-2-3-14(12-15(13)21-7-5-19-17(21)23)16(22)18-4-6-20-8-10-24-11-9-20/h2-3,12H,4-11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: HCCZXHQXTXVLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(morpholin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[2-(morpholin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[2-(4-morpholinyl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.813417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45354158
• LogD (pH = 7.4): 0.16373141
• Log P: 0.18150966
• 摩尔折射率: 91.7512 cm^3
• 极化性: 34.621536 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5