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}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 503770
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1
• InChI: InChI=1S/C24H31N5O4/c1-4-33-20-13-17(5-6-19(20)30)14-28-9-7-21-26-27-23(29(21)11-10-28)22(16(2)3)25-24(31)18-8-12-32-15-18/h5-6,8,12-13,15-16,22,30H,4,7,9-11,14H2,1-3H3,(H,25,31)
• InChIKey: HADBTXAIZUMTLN-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}-2-methylpropyl)furan-3-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}-2-methylpropyl)furan-3-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]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 9.920015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.03372
• LogD (pH = 7.4): 1.7054538
• Log P: 2.2865567
• 摩尔折射率: 126.4487 cm^3
• 极化性: 47.359634 Å^3
• 极化表面积: 105.65 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: 2
• Log P: 1.4
• LOG S: -4.06
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 5