2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide

• ChemBase编号: 619205
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C13H23N5O2/c1-9(2)12(15-11(19)8-20-3)13-17-16-10-4-5-14-6-7-18(10)13/h9,12,14H,4-8H2,1-3H3,(H,15,19)
• InChIKey: YACIXTCCPCPJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• IUPAC传统名: 2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)acetamide
• 别名: 2-methoxy-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.51181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9141047
• LogD (pH = 7.4): -2.4288507
• Log P: -0.8850773
• 摩尔折射率: 76.6182 cm^3
• 极化性: 29.100048 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.04
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5