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}-3-methylbutyl)-2-methoxyacetamide

• ChemBase编号: 386999
• 分子式: C24H37N5O4
• 平均质量: 459.58168
• 单一同位素质量: 459.28455469
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1OC)C)OC)CC(C)C
• InChI: InChI=1S/C24H37N5O4/c1-16(2)13-19(25-22(30)15-31-4)24-27-26-21-9-10-28(11-12-29(21)24)14-18-7-8-20(32-5)17(3)23(18)33-6/h7-8,16,19H,9-15H2,1-6H3,(H,25,30)
• InChIKey: RRXGLOVCPLTDBH-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}-3-methylbutyl)-2-methoxyacetamide
• 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}-3-methylbutyl)-2-methoxyacetamide
• 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]-3-methylbutyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.3355465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25027946
• LogD (pH = 7.4): 1.4057227
• Log P: 1.7871375
• 摩尔折射率: 129.1711 cm^3
• 极化性: 49.154907 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6