N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 316620
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H23N3O3/c1-2-17(23)15-3-5-16(6-4-15)25-11-18(24)21-12-19(7-8-19)13-22-10-9-20-14-22/h3-6,9-10,14H,2,7-8,11-13H2,1H3,(H,21,24)
• InChIKey: XYEBIFVHMCSCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.702266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9109701
• LogD (pH = 7.4): 1.3752198
• Log P: 1.4433106
• 摩尔折射率: 94.1174 cm^3
• 极化性: 36.36775 Å^3
• 极化表面积: 73.22 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: 1.92
• LOG S: -3.33
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9