N-(1-{7-[(2-hydroxy-5-methoxyphenyl)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: 515705
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)O)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)O
• InChI: InChI=1S/C24H31N5O4/c1-16(2)13-19(25-24(31)21-5-4-12-33-21)23-27-26-22-8-9-28(10-11-29(22)23)15-17-14-18(32-3)6-7-20(17)30/h4-7,12,14,16,19,30H,8-11,13,15H2,1-3H3,(H,25,31)
• InChIKey: TZSNTQDIIMGVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxy-5-methoxyphenyl)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-[(2-hydroxy-5-methoxyphenyl)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-(2-hydroxy-5-methoxybenzyl)-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: 9.280885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.52630854
• LogD (pH = 7.4): 1.2264781
• Log P: 1.8563286
• 摩尔折射率: 126.2556 cm^3
• 极化性: 47.361053 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: 1.6
• LOG S: -3.99
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6