N-(1-{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: 467327
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(NC(=O)c1occc1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H29N5O4/c1-4-31-20-14-17(7-8-18(20)30-3)15-27-10-9-21-25-26-22(28(21)12-11-27)16(2)24-23(29)19-6-5-13-32-19/h5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,24,29)
• InChIKey: HBRGXOJXNGBYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-{1-[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: 13.987584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8543851
• LogD (pH = 7.4): 0.8859881
• Log P: 1.4649565
• 摩尔折射率: 121.8129 cm^3
• 极化性: 45.597816 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: 0.95
• LOG S: -3.99
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5