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

• ChemBase编号: 224388
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ncc(Cl)cc1
• Canonical SMILES: Clc1ccc(nc1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H15ClN4O3/c18-10-5-7-14(19-9-10)22-15(23)8-6-13-17(25)20-12-4-2-1-3-11(12)16(24)21-13/h1-5,7,9,13H,6,8H2,(H,20,25)(H,21,24)(H,19,22,23)/t13-/m0/s1
• InChIKey: RXHARLFCIOLMNX-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280298
• PubChem CID: 51052342

理论计算性质

• Acid pKa: 11.770445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2671735
• LogD (pH = 7.4): 2.267327
• Log P: 2.2673469
• 摩尔折射率: 94.86 cm^3
• 极化性: 34.703194 Å^3
• 极化表面积: 100.19 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