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

• ChemBase编号: 460468
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C22H29N5O2S/c1-15(2)21(23-20(28)14-29-3)22-25-24-19-8-9-26(10-11-27(19)22)13-17-12-16-6-4-5-7-18(16)30-17/h4-7,12,15,21H,8-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: VZVTYQAJTOVHNS-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]-2-methylpropyl}-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]-2-methylpropyl}-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]-2-methylpropyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.545865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62507266
• LogD (pH = 7.4): 1.1300926
• Log P: 2.230908
• 摩尔折射率: 119.6497 cm^3
• 极化性: 46.65542 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5