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

• ChemBase编号: 832964
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1noc2c1cccc2)C(C)C
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)18(19-23-22-16-7-8-20-9-10-25(16)19)21-17(26)11-14-13-5-3-4-6-15(13)27-24-14/h3-6,12,18,20H,7-11H2,1-2H3,(H,21,26)
• InChIKey: JCTSDJWFEWIJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.636841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1363728
• LogD (pH = 7.4): -0.6511212
• Log P: 0.89265764
• 摩尔折射率: 102.2844 cm^3
• 极化性: 39.624294 Å^3
• 极化表面积: 97.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 97.87 Å^2