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

• ChemBase编号: 391710
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C26H31N5O2/c1-18(27-25(32)10-14-33-2)26-29-28-24-9-11-30(12-13-31(24)26)17-19-7-8-23-21(15-19)16-20-5-3-4-6-22(20)23/h3-8,15,18H,9-14,16-17H2,1-2H3,(H,27,32)
• InChIKey: XBYVXOOZYCDXFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.061795466
• LogD (pH = 7.4): 1.6932983
• Log P: 2.337735
• 摩尔折射率: 131.0447 cm^3
• 极化性: 50.63136 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6