N-{1-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

• ChemBase编号: 366580
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n12c(nnc1CCN(Cc1occc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccco1)C
• InChI: InChI=1S/C17H25N5O3/c1-13(18-16(23)6-11-24-2)17-20-19-15-5-7-21(8-9-22(15)17)12-14-4-3-10-25-14/h3-4,10,13H,5-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: SUTJORXTXZXGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• IUPAC传统名: N-{1-[7-(furan-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide
• 别名: N-{1-[7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.580936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4886756
• LogD (pH = 7.4): -0.80240756
• Log P: -0.3677921
• 摩尔折射率: 94.6202 cm^3
• 极化性: 35.567837 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.77
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6