2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide

• ChemBase编号: 228232
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H19N3O5/c1-28-13-8-6-12(7-9-13)17(24)11-21-18(25)10-16-20(27)22-15-5-3-2-4-14(15)19(26)23-16/h2-9,16H,10-11H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t16-/m0/s1
• InChIKey: GACDTKXRRWYXKO-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284142
• PubChem CID: 71755347

理论计算性质

• Acid pKa: 11.932541
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0548383
• LogD (pH = 7.4): 1.0548265
• Log P: 1.0548384
• 摩尔折射率: 101.9501 cm^3
• 极化性: 38.113014 Å^3
• 极化表面积: 113.6 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