N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase编号: 225340
• 分子式: C20H20ClN3O3S
• 平均质量: 417.9091
• 单一同位素质量: 417.0913902
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CC[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O3S/c21-13-5-7-14(8-6-13)28-12-11-22-18(25)10-9-17-20(27)23-16-4-2-1-3-15(16)19(26)24-17/h1-8,17H,9-12H2,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
• InChIKey: PERHXPOAQLLQLM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

登记号

• PubChem SID: 164281250
• PubChem CID: 56763550

理论计算性质

• Acid pKa: 12.031201
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0432453
• LogD (pH = 7.4): 3.0432363
• Log P: 3.0432458
• 摩尔折射率: 112.1961 cm^3
• 极化性: 42.269985 Å^3
• 极化表面积: 87.3 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