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

• ChemBase编号: 222260
• 分子式: C22H21ClN4O3
• 平均质量: 424.88014
• 单一同位素质量: 424.13021823
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H21ClN4O3/c23-14-5-6-17-16(11-14)13(12-25-17)9-10-24-20(28)8-7-19-22(30)26-18-4-2-1-3-15(18)21(29)27-19/h1-6,11-12,19,25H,7-10H2,(H,24,28)(H,26,30)(H,27,29)/t19-/m0/s1
• InChIKey: SSFUXYLYZMGIDB-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278170
• PubChem CID: 39377860

理论计算性质

• Acid pKa: 12.031548
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.984889
• LogD (pH = 7.4): 2.98488
• Log P: 2.9848895
• 摩尔折射率: 115.5991 cm^3
• 极化性: 44.395866 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6
• 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