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

• ChemBase编号: 472629
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)O)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H27N5O3/c1-14(20-18(26)8-12-27-2)19-22-21-17-7-9-23(10-11-24(17)19)13-15-3-5-16(25)6-4-15/h3-6,14,25H,7-13H2,1-2H3,(H,20,26)
• InChIKey: NBUYZMRFEQHCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1638958
• LogD (pH = 7.4): -0.40768325
• Log P: 0.10783447
• 摩尔折射率: 104.2102 cm^3
• 极化性: 39.278183 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.32
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6