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

• ChemBase编号: 222255
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-15-8-6-14(7-9-15)12-13-22-19(25)11-10-18-21(27)23-17-5-3-2-4-16(17)20(26)24-18/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: ZCUPWBNEQHAAEY-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278165
• PubChem CID: 39377855

理论计算性质

• Acid pKa: 12.0319605
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.124411
• LogD (pH = 7.4): 2.124402
• Log P: 2.1244116
• 摩尔折射率: 106.171 cm^3
• 极化性: 39.85919 Å^3
• 极化表面积: 96.53 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