N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 384010
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N(C(=O)CCn1c(ncc1)C)(Cc1c(OC)cccc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCn1ccnc1C)Cc1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-15(14-24-3)22(13-17-7-5-6-8-18(17)25-4)19(23)9-11-21-12-10-20-16(21)2/h5-8,10,12,15H,9,11,13-14H2,1-4H3
• InChIKey: CFMNRGISEFMXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48085353
• LogD (pH = 7.4): 1.2496092
• Log P: 1.4933236
• 摩尔折射率: 97.2879 cm^3
• 极化性: 37.6507 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: 2.06
• LOG S: -3.48
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9