3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(propan-2-yl)-1H-indol-4-yl]propanamide

• ChemBase编号: 227900
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1(c2c(cc1)c(NC(=O)CC[C@@H]1NC(=O)c3c(NC1=O)cccc3)ccc2)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C(C)C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H24N4O3/c1-14(2)27-13-12-15-17(8-5-9-20(15)27)24-21(28)11-10-19-23(30)25-18-7-4-3-6-16(18)22(29)26-19/h3-9,12-14,19H,10-11H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-/m0/s1
• InChIKey: BQBXFGWBKMSYML-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(propan-2-yl)-1H-indol-4-yl]propanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-isopropylindol-4-yl)propanamide

登记号

• PubChem SID: 164283810
• PubChem CID: 71755019

理论计算性质

• Acid pKa: 12.007126
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3823378
• LogD (pH = 7.4): 3.3823278
• Log P: 3.382338
• 摩尔折射率: 117.0492 cm^3
• 极化性: 44.27209 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 5
• 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