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

• ChemBase编号: 222334
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c20-13-5-3-4-12(10-13)11-21-17(24)9-8-16-19(26)22-15-7-2-1-6-14(15)18(25)23-16/h1-7,10,16H,8-9,11H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: DQUPRJBSLVYBHD-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278244
• PubChem CID: 39377963

理论计算性质

• Acid pKa: 12.030808
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.597466
• LogD (pH = 7.4): 2.5974567
• Log P: 2.5974662
• 摩尔折射率: 99.7576 cm^3
• 极化性: 37.38501 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 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