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

• ChemBase编号: 330743
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c32-26(22-11-15-33-19-22)27-16-25-29-28-24-10-12-30(13-14-31(24)25)17-20-6-8-23(9-7-20)34-18-21-4-2-1-3-5-21/h1-9,22H,10-19H2,(H,27,32)
• InChIKey: NYAFUHWBWHGWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(benzyloxy)phenyl]methyl}-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-{[4-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• 别名: N-({7-[4-(benzyloxy)benzyl]-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: 13.142771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8431404
• LogD (pH = 7.4): 0.9229041
• Log P: 1.6394522
• 摩尔折射率: 131.6541 cm^3
• 极化性: 50.03068 Å^3
• 极化表面积: 81.51 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: 1.21
• LOG S: -3.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8