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

• ChemBase编号: 416574
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)C)CC(C)C)cc(c1O)OC
• InChI: InChI=1S/C22H33N5O4/c1-14(2)10-17(23-15(3)28)22-25-24-20-6-7-26(8-9-27(20)22)13-16-11-18(30-4)21(29)19(12-16)31-5/h11-12,14,17,29H,6-10,13H2,1-5H3,(H,23,28)
• InChIKey: ATEXUYJCPDJNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-3,5-dimethoxyphenyl)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-[(4-hydroxy-3,5-dimethoxyphenyl)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-(4-hydroxy-3,5-dimethoxybenzyl)-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: 9.335348
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0863469
• LogD (pH = 7.4): 0.6275621
• Log P: 0.9521799
• 摩尔折射率: 119.6574 cm^3
• 极化性: 45.47238 Å^3
• 极化表面积: 101.74 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: 2
• Log P: 0.13
• LOG S: -3.17
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5