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

• ChemBase编号: 479448
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H29N5O3/c30-24(21-8-4-16-32-21)25-11-9-22-26-27-23-10-12-28(13-14-29(22)23)17-18-5-1-2-6-19(18)20-7-3-15-31-20/h1-3,5-7,15,21H,4,8-14,16-17H2,(H,25,30)
• InChIKey: XETPNNWATJRJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.963248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.026077
• LogD (pH = 7.4): 0.7213472
• Log P: 1.3284228
• 摩尔折射率: 122.5488 cm^3
• 极化性: 47.577503 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: 0.69
• LOG S: -3.46
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7