N-[4-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 361035
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ccn1)C)CN(C(=O)COc1ccc(NC(=O)CC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O3/c1-4-11-23(13-17-20-10-12-22(17)3)19(25)14-26-16-8-6-15(7-9-16)21-18(24)5-2/h6-10,12H,4-5,11,13-14H2,1-3H3,(H,21,24)
• InChIKey: RDTBSGMLBWNKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1-methyl-1H-imidazol-2-yl)methyl](propyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(1-methylimidazol-2-yl)methyl](propyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.759649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.105684
• LogD (pH = 7.4): 1.63672
• Log P: 1.6543895
• 摩尔折射率: 100.775 cm^3
• 极化性: 38.16326 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9