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

• ChemBase编号: 828614
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1oc2c(c1)cccc2)C(C)C
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)17(18-23-22-16-7-8-20-9-10-24(16)18)21-19(25)15-11-13-5-3-4-6-14(13)26-15/h3-6,11-12,17,20H,7-10H2,1-2H3,(H,21,25)
• InChIKey: KQOGVSQKGOUJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 99.5539 cm^3
• 极化性: 38.444336 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.995734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8066869
• LogD (pH = 7.4): -0.32143235
• Log P: 1.2223432