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

• ChemBase编号: 337898
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H29N5O2/c30-24(21-6-3-15-31-21)25-11-9-22-26-27-23-10-12-28(13-14-29(22)23)17-18-7-8-19-4-1-2-5-20(19)16-18/h1-2,4-5,7-8,16,21H,3,6,9-15,17H2,(H,25,30)
• InChIKey: OCOMGZYIXHHSQN-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}oxolane-2-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}oxolane-2-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-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.883272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8457813
• LogD (pH = 7.4): 0.91735655
• Log P: 1.6104275
• 摩尔折射率: 121.4719 cm^3
• 极化性: 47.26621 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: 0.89
• LOG S: -3.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6