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

• ChemBase编号: 227375
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-25-12-11-13-15(7-4-8-18(13)25)22-19(26)10-9-17-21(28)23-16-6-3-2-5-14(16)20(27)24-17/h2-8,11-12,17H,9-10H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t17-/m0/s1
• InChIKey: WXMXECQEFMCYRE-KRWDZBQOSA-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-methyl-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-methylindol-4-yl)propanamide

登记号

• PubChem SID: 164283285
• PubChem CID: 71754505

理论计算性质

• Acid pKa: 12.007159
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.608955
• LogD (pH = 7.4): 2.608945
• Log P: 2.6089551
• 摩尔折射率: 107.8818 cm^3
• 极化性: 40.5897 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 4
• 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