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

• ChemBase编号: 842475
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(OCC(=O)O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C16H22N2O4/c1-17(8-12-7-15(19)18(2)9-12)10-13-5-3-4-6-14(13)22-11-16(20)21/h3-6,12H,7-11H2,1-2H3,(H,20,21)
• InChIKey: MTUALNDALDGUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.51
• LOG S: -1.87
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 82.3433 cm^3
• 极化性: 31.959621 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.4750655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3654404
• LogD (pH = 7.4): -2.3820417
• Log P: -2.3636944