2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]acetic acid

• ChemBase编号: 213311
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c1-22-15-10-6-5-9-14(15)19(27)23(20(22)28)16(18(26)21-12-17(24)25)11-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,21,26)(H,24,25)/t16-/m0/s1
• InChIKey: ZNGQPWORJXNFBO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]acetic acid
• IUPAC传统名: [(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]acetic acid

登记号

• PubChem SID: 164269221
• PubChem CID: 7095814

理论计算性质

• Acid pKa: 3.4598806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5977295
• LogD (pH = 7.4): -1.954503
• Log P: 1.4324803
• 摩尔折射率: 99.7897 cm^3
• 极化性: 37.902397 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds