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

• ChemBase编号: 453255
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1OC)C)OC)C
• InChI: InChI=1S/C22H33N5O4/c1-15-18(30-4)7-6-17(21(15)31-5)14-26-10-8-19-24-25-22(27(19)12-11-26)16(2)23-20(28)9-13-29-3/h6-7,16H,8-14H2,1-5H3,(H,23,28)
• InChIKey: MXMDVRTZFCHVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxy-3-methylphenyl)methyl]-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-[(2,4-dimethoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• 别名: N-{1-[7-(2,4-dimethoxy-3-methylbenzyl)-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: 12.755535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2676004
• LogD (pH = 7.4): 0.38849315
• Log P: 0.7700401
• 摩尔折射率: 120.1969 cm^3
• 极化性: 45.48215 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.86
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6