N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 377620
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(C1(COC)CCC1)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H25N3O2/c1-24-14-19(9-5-10-19)18(23)21-17(16-6-3-2-4-7-16)8-12-22-13-11-20-15-22/h2-4,6-7,11,13,15,17H,5,8-10,12,14H2,1H3,(H,21,23)
• InChIKey: ZENVBRBVSNPJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.383727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5544316
• LogD (pH = 7.4): 2.0186057
• Log P: 2.087249
• 摩尔折射率: 93.4784 cm^3
• 极化性: 36.319515 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8