N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 220698
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C([C@@H](NC(=O)C(n1cnc2c(c1=O)cccc2)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O3/c1-15(22(30)25-12-11-17-13-26-20-9-5-3-7-18(17)20)28-23(31)16(2)29-14-27-21-10-6-4-8-19(21)24(29)32/h3-10,13-16,26H,11-12H2,1-2H3,(H,25,30)(H,28,31)/t15-,16?/m0/s1
• InChIKey: WKBONKNLKZTFQC-VYRBHSGPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-[(1S)-1-{[2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]-2-(4-oxoquinazolin-3-yl)propanamide

登记号

• PubChem SID: 164276608
• PubChem CID: 42648648

理论计算性质

• Acid pKa: 12.329526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9861326
• LogD (pH = 7.4): 1.9872572
• Log P: 1.9872762
• 摩尔折射率: 122.845 cm^3
• 极化性: 46.921764 Å^3
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds