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

• ChemBase编号: 544259
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)c1occc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C22H27N5O3/c1-3-29-18-8-6-17(7-9-18)15-26-11-10-20-24-25-21(27(20)13-12-26)16(2)23-22(28)19-5-4-14-30-19/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: XGNCZXYNUBFPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8085019
• LogD (pH = 7.4): 0.9512729
• Log P: 1.6226279
• 摩尔折射率: 115.3497 cm^3
• 极化性: 43.060684 Å^3
• 极化表面积: 85.42 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: 1.21
• LOG S: -4.0
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5