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

• ChemBase编号: 222453
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@@H]2NC(=O)c3c(NC2=O)cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O5/c1-29-18-9-7-14(13-19(18)30-2)11-12-23-20(26)10-8-17-22(28)24-16-6-4-3-5-15(16)21(27)25-17/h3-7,9,13,17H,8,10-12H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/t17-/m0/s1
• InChIKey: AHQSHUFIOGQCQT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278363
• PubChem CID: 39378106

理论计算性质

• Acid pKa: 12.0318985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9667399
• LogD (pH = 7.4): 1.9667307
• Log P: 1.9667404
• 摩尔折射率: 112.6342 cm^3
• 极化性: 42.39675 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 8
• 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