N-ethyl-1-(1H-imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 429418
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)N(C(c2ccc(cc2)OC)CC)CC)(CC1)Cn1cncc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)C1(CC1)Cn1ccnc1)CC)CC
• InChI: InChI=1S/C20H27N3O2/c1-4-18(16-6-8-17(25-3)9-7-16)23(5-2)19(24)20(10-11-20)14-22-13-12-21-15-22/h6-9,12-13,15,18H,4-5,10-11,14H2,1-3H3
• InChIKey: OQRXDCJFTRNVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(1H-imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: N-ethyl-1-(imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)propyl]cyclopropane-1-carboxamide
• 别名: N-ethyl-1-(1H-imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3998914
• LogD (pH = 7.4): 2.864198
• Log P: 2.9318392
• 摩尔折射率: 98.3496 cm^3
• 极化性: 38.144135 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.83
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8