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

• ChemBase编号: 429127
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CC(C)C
• InChI: InChI=1S/C28H35N5O2/c1-19(2)14-25(29-27(34)18-35-3)28-31-30-26-10-11-32(12-13-33(26)28)17-20-8-9-24-22(15-20)16-21-6-4-5-7-23(21)24/h4-9,15,19,25H,10-14,16-18H2,1-3H3,(H,29,34)
• InChIKey: YIZLCNJVNYWYNT-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]-3-methylbutyl}-2-methoxyacetamide
• 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]-3-methylbutyl}-2-methoxyacetamide
• 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]-3-methylbutyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.557974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95532954
• LogD (pH = 7.4): 2.7104151
• Log P: 3.3548322
• 摩尔折射率: 140.0189 cm^3
• 极化性: 54.31986 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6