N-(2-{7-[(2,4-dimethoxy-3-methylphenyl)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: 374791
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C23H29N5O4/c1-16-18(30-2)7-6-17(22(16)31-3)15-27-11-9-21-26-25-20(28(21)13-12-27)8-10-24-23(29)19-5-4-14-32-19/h4-7,14H,8-13,15H2,1-3H3,(H,24,29)
• InChIKey: DYXCTQKVPQVOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)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-(2,4-dimethoxy-3-methylbenzyl)-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): -0.8134173
• LogD (pH = 7.4): 0.86686647
• Log P: 1.2898185
• 摩尔折射率: 122.311 cm^3
• 极化性: 45.52478 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: 0.71
• LOG S: -4.29
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6