N-{4-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 649019
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-2-17(24)22-15-3-5-16(6-4-15)26-11-18(25)21-12-19(7-8-19)13-23-10-9-20-14-23/h3-6,9-10,14H,2,7-8,11-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: CJUXWLRCWCLFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4477005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.591033
• LogD (pH = 7.4): 1.0552827
• Log P: 1.1233734
• 摩尔折射率: 98.5776 cm^3
• 极化性: 37.522022 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.35
• LOG S: -2.95
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9