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

• ChemBase编号: 541436
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C23H35N5O4/c1-15(2)11-19(24-16(3)29)23-26-25-22-7-8-27(9-10-28(22)23)14-18-20(31-5)12-17(30-4)13-21(18)32-6/h12-13,15,19H,7-11,14H2,1-6H3,(H,24,29)
• InChIKey: LNGRAYYPEVEJJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.68124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21882415
• LogD (pH = 7.4): 1.14477
• Log P: 1.2901664
• 摩尔折射率: 124.1397 cm^3
• 极化性: 47.37616 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: 1.17
• LOG S: -3.11
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5