4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-propylbenzamide

• ChemBase编号: 538736
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2n(ccn2)C)CCC)ccc1C
• Canonical SMILES: CCCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O2/c1-4-9-23(13-17-20-7-10-22(17)3)18(25)15-6-5-14(2)16(12-15)24-11-8-21-19(24)26/h5-7,10,12H,4,8-9,11,13H2,1-3H3,(H,21,26)
• InChIKey: QANYSFQEIRIVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-propylbenzamide
• IUPAC传统名: 4-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-propylbenzamide
• 别名: 4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83863777
• LogD (pH = 7.4): 1.3695571
• Log P: 1.3872176
• 摩尔折射率: 100.618 cm^3
• 极化性: 37.600685 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.2
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6