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

• ChemBase编号: 226059
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CN2C(=O)[C@H](C)NC(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O5/c1-14-22(28)25(17-7-5-4-6-16(17)21(27)24-14)13-20(26)23-11-10-15-8-9-18(29-2)19(12-15)30-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
• InChIKey: AIKFOWQVGQPRQJ-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281969
• PubChem CID: 71692040

理论计算性质

• Acid pKa: 14.319386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0119404
• LogD (pH = 7.4): 1.0119404
• Log P: 1.0119405
• 摩尔折射率: 111.0443 cm^3
• 极化性: 42.395615 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 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