2-{2-chloro-6-methoxy-4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 565108
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: c1(c(cc(cc1OC)CN1CC(CC1)OC)Cl)OCC(=O)N
• Canonical SMILES: COC1CCN(C1)Cc1cc(Cl)c(c(c1)OC)OCC(=O)N
• InChI: InChI=1S/C15H21ClN2O4/c1-20-11-3-4-18(8-11)7-10-5-12(16)15(13(6-10)21-2)22-9-14(17)19/h5-6,11H,3-4,7-9H2,1-2H3,(H2,17,19)
• InChIKey: VWOVXTVISNYQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-6-methoxy-4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-6-methoxy-4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-chloro-6-methoxy-4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.324176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0082514
• LogD (pH = 7.4): 0.52836394
• Log P: 0.77561176
• 摩尔折射率: 83.8488 cm^3
• 极化性: 32.90345 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.98
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7