2-[2-chloro-6-methoxy-4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 491642
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: N1(C(=O)CC(C1)CN(Cc1cc(c(c(c1)OC)OCC(=O)O)Cl)C)C
• Canonical SMILES: COc1cc(CN(CC2CN(C(=O)C2)C)C)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C17H23ClN2O5/c1-19(8-12-6-15(21)20(2)9-12)7-11-4-13(18)17(14(5-11)24-3)25-10-16(22)23/h4-5,12H,6-10H2,1-3H3,(H,22,23)
• InChIKey: IDVSHUXUUVFJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-6-methoxy-4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-chloro-6-methoxy-4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)phenoxyacetic acid
• 别名: [2-chloro-6-methoxy-4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8357701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9177449
• LogD (pH = 7.4): -1.9306338
• Log P: -1.9175961
• 摩尔折射率: 93.6113 cm^3
• 极化性: 36.444534 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8