N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]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: 471041
• 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(OCCO)ccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C25H33N5O4/c1-18(2)15-21(26-25(32)22-7-4-13-34-22)24-28-27-23-8-9-29(10-11-30(23)24)17-19-5-3-6-20(16-19)33-14-12-31/h3-7,13,16,18,21,31H,8-12,14-15,17H2,1-2H3,(H,26,32)
• InChIKey: IXQBJMDYIJYJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)benzyl]-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: 13.951496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5575436
• LogD (pH = 7.4): 1.1955798
• Log P: 1.829828
• 摩尔折射率: 130.567 cm^3
• 极化性: 49.212627 Å^3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.27
• LOG S: -4.3
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 9