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

• ChemBase编号: 434553
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(O)cccc1)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1O)CC(C)C
• InChI: InChI=1S/C25H33N5O4/c1-17(2)14-20(26-25(32)22-9-8-19(34-22)16-33-3)24-28-27-23-10-11-29(12-13-30(23)24)15-18-6-4-5-7-21(18)31/h4-9,17,20,31H,10-16H2,1-3H3,(H,26,32)
• InChIKey: OTROSWWOSMWTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.168974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8133192
• LogD (pH = 7.4): 0.86451966
• Log P: 1.467243
• 摩尔折射率: 131.237 cm^3
• 极化性: 49.20905 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: 1.28
• LOG S: -4.42
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 7