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

• ChemBase编号: 498406
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C)OC
• InChI: InChI=1S/C22H33N5O4/c1-14(2)22(28)23-15(3)21-25-24-20-7-8-26(9-10-27(20)21)13-17-18(30-5)11-16(29-4)12-19(17)31-6/h11-12,14-15H,7-10,13H2,1-6H3,(H,23,28)
• InChIKey: XBCKVYHFAOFRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5759945
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22962603
• LogD (pH = 7.4): 1.1341181
• Log P: 1.2795784
• 摩尔折射率: 119.6675 cm^3
• 极化性: 45.539986 Å^3
• 极化表面积: 90.74 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: 1
• Log P: 0.55
• LOG S: -3.22
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4