N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase编号: 566894
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C25H33N5O4/c1-4-33-22-15-18(7-8-20(22)31)16-29-10-9-23-27-28-24(30(23)12-11-29)19(14-17(2)3)26-25(32)21-6-5-13-34-21/h5-8,13,15,17,19,31H,4,9-12,14,16H2,1-3H3,(H,26,32)
• InChIKey: TVDCOWKPGPZJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• 别名: N-{1-[7-(3-ethoxy-4-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 9.920014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25287372
• LogD (pH = 7.4): 1.992053
• Log P: 2.5731726
• 摩尔折射率: 131.0042 cm^3
• 极化性: 49.198837 Å^3
• 极化表面积: 105.65 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: 2
• Log P: 1.93
• LOG S: -4.76
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6