N-(2-{7-[(3-ethoxy-4-methoxyphenyl)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: 562529
• 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(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1
• InChI: InChI=1S/C23H29N5O4/c1-3-31-20-15-17(6-7-18(20)30-2)16-27-11-9-22-26-25-21(28(22)13-12-27)8-10-24-23(29)19-5-4-14-32-19/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,24,29)
• InChIKey: NNXRCVMQCYSKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)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-(3-ethoxy-4-methoxybenzyl)-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: 14.024201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2302643
• LogD (pH = 7.4): 0.51880795
• Log P: 1.133205
• 摩尔折射率: 122.0184 cm^3
• 极化性: 45.598988 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.39
• LOG S: -4.24
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6