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

• ChemBase编号: 508603
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(nnc1CCN(CC2)CCC(C)C)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)9-11-25-12-10-19-23-24-21(26(19)14-13-25)17(3)22-20(27)15-28-18-7-5-4-6-8-18/h4-8,16-17H,9-15H2,1-3H3,(H,22,27)
• InChIKey: LBDZWEDVBCFFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.429907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0161551
• LogD (pH = 7.4): 0.7224521
• Log P: 1.9124186
• 摩尔折射率: 110.8482 cm^3
• 极化性: 42.321663 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: 1.69
• LOG S: -3.39
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7