N-(1-{7-[(2,4-dimethoxyphenyl)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: 318679
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C22H27N5O4/c1-15(23-22(28)18-5-4-12-31-18)21-25-24-20-8-9-26(10-11-27(20)21)14-16-6-7-17(29-2)13-19(16)30-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,28)
• InChIKey: IYLJGTGNHWYQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)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-(2,4-dimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7901881
• LogD (pH = 7.4): 0.8054053
• Log P: 1.1081486
• 摩尔折射率: 117.0643 cm^3
• 极化性: 43.762302 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.31
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5