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)-2-methylpropanamide

• ChemBase编号: 493262
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C22H33N5O3/c1-14(2)22(28)23-16(4)21-25-24-19-9-10-26(11-12-27(19)21)13-17-7-8-18(29-5)15(3)20(17)30-6/h7-8,14,16H,9-13H2,1-6H3,(H,23,28)
• InChIKey: UJRKOXRSRJGQKX-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)-2-methylpropanamide
• 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)-2-methylpropanamide
• 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}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.820364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08696939
• LogD (pH = 7.4): 1.5691245
• Log P: 1.9506711
• 摩尔折射率: 118.2455 cm^3
• 极化性: 44.769947 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.53
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4