methyl 4-[(3-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

• ChemBase编号: 525659
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H27N5O4/c1-15-12-19(16(2)32-15)22(29)24-13-21-26-25-20-8-9-27(10-11-28(20)21)14-17-4-6-18(7-5-17)23(30)31-3/h4-7,12H,8-11,13-14H2,1-3H3,(H,24,29)
• InChIKey: UBEZZEJNZLIZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• 别名: methyl 4-[(3-{[(2,5-dimethyl-3-furoyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.447084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1349784
• LogD (pH = 7.4): 0.62995195
• Log P: 1.3373253
• 摩尔折射率: 122.0912 cm^3
• 极化性: 44.8364 Å^3
• 极化表面积: 102.49 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: 8
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.83
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6