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

• ChemBase编号: 608427
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c2OCCc2ccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)16(18-23-22-15-6-8-20-9-10-24(15)18)21-19(25)14-5-3-4-13-7-11-26-17(13)14/h3-5,12,16,20H,6-11H2,1-2H3,(H,21,25)
• InChIKey: MHXPWUUATNZRQH-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)-2,3-dihydro-1-benzofuran-7-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)-2,3-dihydro-1-benzofuran-7-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]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.124317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0035958
• LogD (pH = 7.4): -0.51834244
• Log P: 1.0254359
• 摩尔折射率: 100.6081 cm^3
• 极化性: 37.628216 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4