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

• ChemBase编号: 538802
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(c[nH]c1)CCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H20N4O3/c1-2-15(21)20-12-3-5-14(6-4-12)23-10-16(22)18-8-7-13-9-17-11-19-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: MCVFQWDGSVOFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0799885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21607469
• LogD (pH = 7.4): 0.52099836
• Log P: 0.5730252
• 摩尔折射率: 86.5592 cm^3
• 极化性: 32.734467 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 0.22
• LOG S: -3.01
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8