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-3-carboxamide

• ChemBase编号: 460000
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O4/c1-29-18-5-3-4-16(21(18)30-2)14-26-10-7-20-25-24-19(27(20)12-11-26)6-9-23-22(28)17-8-13-31-15-17/h3-5,8,13,15H,6-7,9-12,14H2,1-2H3,(H,23,28)
• InChIKey: XTAGAVVDLWLNKG-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-3-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-3-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}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1344079
• LogD (pH = 7.4): 0.50276834
• Log P: 0.85639596
• 摩尔折射率: 117.3923 cm^3
• 极化性: 43.76158 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: -4.04
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6