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

• ChemBase编号: 372003
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)CC)C
• InChI: InChI=1S/C19H29N5O3/c1-4-15-5-6-16(27-15)13-23-9-7-17-21-22-19(24(17)11-10-23)14(2)20-18(25)8-12-26-3/h5-6,14H,4,7-13H2,1-3H3,(H,20,25)
• InChIKey: GXYKSXRUNCGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)methyl]-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-[(5-ethylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• 别名: N-(1-{7-[(5-ethyl-2-furyl)methyl]-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: 12.603841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8391376
• LogD (pH = 7.4): -0.1302079
• Log P: 0.35429162
• 摩尔折射率: 104.2939 cm^3
• 极化性: 39.160046 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.86
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6