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

• ChemBase编号: 226413
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c3c1cccc3)c[nH]2
• InChI: InChI=1S/C23H24N4O4/c1-14-23(30)27(20-6-4-3-5-17(20)22(29)26-14)13-21(28)24-10-9-15-12-25-19-8-7-16(31-2)11-18(15)19/h3-8,11-12,14,25H,9-10,13H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1
• InChIKey: QTZOSZSVVVRGQN-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282323
• PubChem CID: 71692354

理论计算性质

• Log P: 1.2683737
• 摩尔折射率: 115.6676 cm^3
• 极化性: 45.039433 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.355234
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2683736
• LogD (pH = 7.4): 1.2683736

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds