1-{[2-chloro-6-methoxy-4-(2-methoxyphenoxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 411628
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: c1(c(cc(cc1OC)Oc1c(OC)cccc1)Cl)CN1CCCC1
• Canonical SMILES: COc1cc(cc(c1CN1CCCC1)Cl)Oc1ccccc1OC
• InChI: InChI=1S/C19H22ClNO3/c1-22-17-7-3-4-8-18(17)24-14-11-16(20)15(19(12-14)23-2)13-21-9-5-6-10-21/h3-4,7-8,11-12H,5-6,9-10,13H2,1-2H3
• InChIKey: JXQCAEWFAFZFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-6-methoxy-4-(2-methoxyphenoxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[2-chloro-6-methoxy-4-(2-methoxyphenoxy)phenyl]methyl}pyrrolidine
• 别名: 1-[2-chloro-6-methoxy-4-(2-methoxyphenoxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2067597
• LogD (pH = 7.4): 3.8043778
• Log P: 4.1094294
• 摩尔折射率: 96.1137 cm^3
• 极化性: 37.56668 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.34
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6