N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide

• ChemBase编号: 397243
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)CC(C)C
• InChI: InChI=1S/C23H31N5O2S/c1-16(2)12-19(24-22(29)15-30-3)23-26-25-21-8-9-27(10-11-28(21)23)14-18-13-17-6-4-5-7-20(17)31-18/h4-7,13,16,19H,8-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: FZRQALSPJZOYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide
• IUPAC传统名: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide
• 别名: N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.629657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25861886
• LogD (pH = 7.4): 1.4965179
• Log P: 2.597523
• 摩尔折射率: 124.3277 cm^3
• 极化性: 48.496357 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6