N-{2-[7-(naphthalen-1-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: 475063
• 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(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N5O2/c30-24(21-9-4-16-31-21)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-8,21H,4,9-17H2,(H,25,30)
• InChIKey: KTDVMZBCPDMGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(naphthalen-1-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-1-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-(1-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: 14.984711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8343806
• LogD (pH = 7.4): 0.9273248
• Log P: 1.6104275
• 摩尔折射率: 121.4719 cm^3
• 极化性: 47.26696 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: -3.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6