5-(methoxymethyl)-N-{3-methyl-1-[7-(3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide

• ChemBase编号: 321969
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)CCC(C)C)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)CCC(C)C)CC(C)C
• InChI: InChI=1S/C23H37N5O3/c1-16(2)8-10-27-11-9-21-25-26-22(28(21)13-12-27)19(14-17(3)4)24-23(29)20-7-6-18(31-20)15-30-5/h6-7,16-17,19H,8-15H2,1-5H3,(H,24,29)
• InChIKey: XFHRXNGFXJDDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5685506
• LogD (pH = 7.4): 1.1701156
• Log P: 2.3598242
• 摩尔折射率: 123.0657 cm^3
• 极化性: 46.37034 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.39
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7