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

• ChemBase编号: 222541
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H19N3O4/c1-22-9-8-16-13(19)7-6-12-15(21)17-11-5-3-2-4-10(11)14(20)18-12/h2-5,12H,6-9H2,1H3,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: OYKJXALJBRGNPX-LBPRGKRZSA-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-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyethyl)propanamide

登记号

• PubChem SID: 164278451
• PubChem CID: 39378206

理论计算性质

• Acid pKa: 12.031901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2219726
• LogD (pH = 7.4): 0.22196342
• Log P: 0.22197305
• 摩尔折射率: 81.3837 cm^3
• 极化性: 30.337229 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds