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

• ChemBase编号: 434758
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cocc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cocc1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)18(21-20(26)16-5-10-28-13-16)19-23-22-17-3-6-24(7-8-25(17)19)11-15-4-9-27-12-15/h4,9,12,14,16,18H,3,5-8,10-11,13H2,1-2H3,(H,21,26)
• InChIKey: KVWCOEOLEGJSKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.497505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4076096
• LogD (pH = 7.4): 0.26321942
• Log P: 0.6691554
• 摩尔折射率: 106.5812 cm^3
• 极化性: 40.349415 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.76
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5