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

• ChemBase编号: 225682
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)CCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H18N4O3/c25-18(22-15-7-3-6-14-12(15)10-11-21-14)9-8-17-20(27)23-16-5-2-1-4-13(16)19(26)24-17/h1-7,10-11,17,21H,8-9H2,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: VKJIBWZBKWQHSK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281592
• PubChem CID: 71753460

理论计算性质

• Log P: 2.385279
• 摩尔折射率: 102.9851 cm^3
• 极化性: 38.82943 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.007333
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3852787
• LogD (pH = 7.4): 2.3852687

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds