2-[(4-methoxyphenyl)({[(pyridin-3-ylmethyl)carbamoyl]methyl})amino]acetic acid

• ChemBase编号: 36294
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N(CC(=O)NCc1cnccc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C17H19N3O4/c1-24-15-6-4-14(5-7-15)20(12-17(22)23)11-16(21)19-10-13-3-2-8-18-9-13/h2-9H,10-12H2,1H3,(H,19,21)(H,22,23)
• InChIKey: PAXIFEVTPOMYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)({[(pyridin-3-ylmethyl)carbamoyl]methyl})amino]acetic acid
• IUPAC传统名: [(4-methoxyphenyl)({[(pyridin-3-ylmethyl)carbamoyl]methyl})amino]acetic acid
• 别名: ((4-Methoxyphenyl){2-oxo-2-[(pyridin-3-ylmethyl)-amino]ethyl}amino)acetic acid

登记号

• MDL号: MFCD12027583
• PubChem SID: 160999601
• PubChem CID: 25219968

理论计算性质

• Acid pKa: 3.7561038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7672441
• LogD (pH = 7.4): -2.351008
• Log P: -0.12490186
• 摩尔折射率: 88.2936 cm^3
• 极化性: 33.640213 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false