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

• ChemBase编号: 225953
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-14-21(27)24(18-6-4-3-5-17(18)20(26)23-14)13-19(25)22-12-11-15-7-9-16(28-2)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,26)/t14-/m0/s1
• InChIKey: AQGXFBHKYVFKNS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164281863
• PubChem CID: 71691951

理论计算性质

• Acid pKa: 14.3422575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1696117
• LogD (pH = 7.4): 1.1696117
• Log P: 1.1696117
• 摩尔折射率: 104.5811 cm^3
• 极化性: 39.858044 Å^3
• 极化表面积: 87.74 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