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

• ChemBase编号: 504820
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H29N5O4/c1-16-12-17(4-6-19(16)31-3)14-27-9-8-21-25-26-22(28(21)11-10-27)13-24-23(29)20-7-5-18(32-20)15-30-2/h4-7,12H,8-11,13-15H2,1-3H3,(H,24,29)
• InChIKey: SKCYCXQNOROOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4441476
• LogD (pH = 7.4): 0.31818345
• Log P: 1.0062549
• 摩尔折射率: 122.593 cm^3
• 极化性: 45.533844 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.21
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6