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

• ChemBase编号: 226079
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12-19(26)23(16-5-3-2-4-15(16)18(25)22-12)11-17(24)21-10-13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,25)/t12-/m0/s1
• InChIKey: YKGDAJUFDFQRNA-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281989
• PubChem CID: 71692058

理论计算性质

• Acid pKa: 14.036788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6426663
• LogD (pH = 7.4): 1.6426663
• Log P: 1.6426665
• 摩尔折射率: 98.1677 cm^3
• 极化性: 37.383286 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 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