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

• ChemBase编号: 362434
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1occc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C19H25N5O3/c25-19(15-6-12-26-14-15)20-13-18-22-21-17-5-8-23(9-10-24(17)18)7-1-3-16-4-2-11-27-16/h1-4,11,15H,5-10,12-14H2,(H,20,25)/b3-1+
• InChIKey: ZMWXJGHBVGVRKV-HNQUOIGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7365742
• LogD (pH = 7.4): -0.39401925
• Log P: -0.25718728
• 摩尔折射率: 103.2878 cm^3
• 极化性: 38.346676 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: -0.82
• LOG S: -2.24
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6