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

• ChemBase编号: 318363
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)OCC)OC)C
• InChI: InChI=1S/C22H33N5O4/c1-5-31-19-14-17(6-7-18(19)30-4)15-26-10-8-20-24-25-22(27(20)12-11-26)16(2)23-21(28)9-13-29-3/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,23,28)
• InChIKey: VBBFJSDCANRPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.876539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7059158
• LogD (pH = 7.4): 0.034455564
• Log P: 0.6134267
• 摩尔折射率: 119.9043 cm^3
• 极化性: 45.55664 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.84
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6