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

• ChemBase编号: 513632
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n12c(nnc1CCN(Cc1cc(OC)ccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O4/c1-29-15-18-6-7-19(31-18)22(28)23-13-21-25-24-20-8-9-26(10-11-27(20)21)14-16-4-3-5-17(12-16)30-2/h3-7,12H,8-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: OHRNPGUIILEDGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9419175
• LogD (pH = 7.4): -0.18163353
• Log P: 0.4928335
• 摩尔折射率: 117.5518 cm^3
• 极化性: 43.77353 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.6
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6