N-(2-{7-[(2,3-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: 508564
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C22H27N5O4/c1-29-17-6-3-5-16(21(17)30-2)15-26-11-9-20-25-24-19(27(20)13-12-26)8-10-23-22(28)18-7-4-14-31-18/h3-7,14H,8-13,15H2,1-2H3,(H,23,28)
• InChIKey: ZHDQYEGNEFFYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,3-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-(2-{7-[(2,3-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-{2-[7-(2,3-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: 14.0242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2144067
• LogD (pH = 7.4): 0.42276946
• Log P: 0.7763971
• 摩尔折射率: 117.2698 cm^3
• 极化性: 43.764965 Å^3
• 极化表面积: 94.65 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: -0.13
• LOG S: -4.34
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6