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

• ChemBase编号: 366105
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(n2c(nn1)CCN(Cc1sccc1)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccs1)C(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)17(19-16(24)12-25-3)18-21-20-15-6-7-22(8-9-23(15)18)11-14-5-4-10-26-14/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: QWDODPLXEFWDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-methyl-1-[7-(thiophen-2-ylmethyl)-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-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}acetamide
• 别名: 2-methoxy-N-{2-methyl-1-[7-(2-thienylmethyl)-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: 12.3553095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4480443
• LogD (pH = 7.4): 0.32511297
• Log P: 1.1353251
• 摩尔折射率: 103.4154 cm^3
• 极化性: 39.181843 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5