N-[2-(2-chloro-4-methylphenoxy)ethyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 547449
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: C1(C(=O)N(CCOc2c(cc(cc2)C)Cl)C)CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(CCOc1ccc(cc1Cl)C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-14-4-5-17(16(19)12-14)24-11-8-20(2)18(22)15-6-7-21(13-15)9-10-23-3/h4-5,12,15H,6-11,13H2,1-3H3
• InChIKey: BDAUJNZEJATCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide
• 别名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-1-(2-methoxyethyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.947339
• LogD (pH = 7.4): 0.5595744
• Log P: 2.3295686
• 摩尔折射率: 96.6723 cm^3
• 极化性: 37.623547 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8