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)acetamide

• ChemBase编号: 425215
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H35N5O3/c1-15(2)13-19(24-17(4)29)23-26-25-21-9-10-27(11-12-28(21)23)14-18-7-8-20(30-5)16(3)22(18)31-6/h7-8,15,19H,9-14H2,1-6H3,(H,24,29)
• InChIKey: YVSFJZWPHOHEOD-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)acetamide
• 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)acetamide
• 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}acetamide

理论计算性质

JChem

• Acid pKa: 12.91961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07615947
• LogD (pH = 7.4): 1.579848
• Log P: 1.9612591
• 摩尔折射率: 122.7177 cm^3
• 极化性: 46.608337 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5