methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methylpentanoate

• ChemBase编号: 221402
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)OC)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C19H25N3O6/c1-6-11(2)17(19(25)28-5)21-16(23)9-22-10-20-13-8-15(27-4)14(26-3)7-12(13)18(22)24/h7-8,10-11,17H,6,9H2,1-5H3,(H,21,23)/t11?,17-/m0/s1
• InChIKey: KNTFLRKCXOZSGA-KLLZUTDZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methylpentanoate
• IUPAC传统名: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methylpentanoate

登记号

• PubChem SID: 164277312
• PubChem CID: 42648800

理论计算性质

• Acid pKa: 11.537943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0519837
• LogD (pH = 7.4): 1.052463
• Log P: 1.0524976
• 摩尔折射率: 102.4702 cm^3
• 极化性: 38.67601 Å^3
• 极化表面积: 106.53 Å^2
• 可自由旋转的化学键: 9
• 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