N-(1-{7-[(3-ethoxy-2-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: 331928
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1O)OCC)C
• InChI: InChI=1S/C21H31N5O4/c1-4-30-17-7-5-6-16(20(17)28)14-25-10-8-18-23-24-21(26(18)12-11-25)15(2)22-19(27)9-13-29-3/h5-7,15,28H,4,8-14H2,1-3H3,(H,22,27)
• InChIKey: VQUBPOPAZIGXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-2-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-[(3-ethoxy-2-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-(3-ethoxy-2-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: 9.313492
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3010015
• LogD (pH = 7.4): -0.5483126
• Log P: 0.122385316
• 摩尔折射率: 115.422 cm^3
• 极化性: 43.651558 Å^3
• 极化表面积: 101.74 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: -0.44
• LOG S: -2.65
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6