(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylpentanamide

• ChemBase编号: 217720
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1nc[nH]c1)CC(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)NCCc2c[nH]cn2)CC(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C24H29N5O5/c1-4-29-11-17(22(30)16-8-20-21(9-19(16)29)34-13-33-20)23(31)28-18(7-14(2)3)24(32)26-6-5-15-10-25-12-27-15/h8-12,14,18H,4-7,13H2,1-3H3,(H,25,27)(H,26,32)(H,28,31)/t18-/m0/s1
• InChIKey: BREJNBMKPBXERM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylpentanamide
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(1H-imidazol-4-yl)ethyl]-4-methylpentanamide

登记号

• PubChem SID: 164273630
• PubChem CID: 16407717

理论计算性质

• Acid pKa: 11.975047
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.6228583
• LogD (pH = 7.4): 1.359922
• Log P: 1.4119592
• 摩尔折射率: 125.2778 cm^3
• 极化性: 47.678574 Å^3
• 极化表面积: 125.65 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