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

• ChemBase编号: 223099
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H25N3O6/c1-11(2)17(19(25)28-5)21-16(23)6-7-22-10-20-13-9-15(27-4)14(26-3)8-12(13)18(22)24/h8-11,17H,6-7H2,1-5H3,(H,21,23)/t17-/m0/s1
• InChIKey: VLJIRKJQXBCCFT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279009
• PubChem CID: 45490692

理论计算性质

• 极化性: 38.676086 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
• Acid pKa: 11.584541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.843928
• LogD (pH = 7.4): 0.8449037
• Log P: 0.8449417
• 摩尔折射率: 102.5686 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds