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

• ChemBase编号: 440861
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H31N5O2/c31-25(21-9-15-32-16-10-21)26-11-7-23-27-28-24-8-12-29(13-14-30(23)24)18-19-5-6-20-3-1-2-4-22(20)17-19/h1-6,17,21H,7-16,18H2,(H,26,31)
• InChIKey: LSOXIIJEPFFBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(naphthalen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-{2-[7-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxane-4-carboxamide
• 别名: N-{2-[7-(2-naphthylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.401136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86840785
• LogD (pH = 7.4): 0.8947301
• Log P: 1.5878011
• 摩尔折射率: 126.4829 cm^3
• 极化性: 49.1098 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -4.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6