1-(1H-imidazol-1-ylmethyl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 718175
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(CCCOc2ccc(cc2)OC)C)(CC1)Cn1cncc1
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)C1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(11-3-13-25-17-6-4-16(24-2)5-7-17)18(23)19(8-9-19)14-22-12-10-20-15-22/h4-7,10,12,15H,3,8-9,11,13-14H2,1-2H3
• InChIKey: SERCYZOIPDMNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-ylmethyl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(imidazol-1-ylmethyl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylcyclopropane-1-carboxamide
• 别名: 1-(1H-imidazol-1-ylmethyl)-N-[3-(4-methoxyphenoxy)propyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0835223
• LogD (pH = 7.4): 1.5478288
• Log P: 1.6154702
• 摩尔折射率: 95.4632 cm^3
• 极化性: 36.989704 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9