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

• ChemBase编号: 367631
• 分子式: C22H26FN5O4
• 平均质量: 443.4713432
• 单一同位素质量: 443.19688256
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H26FN5O4/c1-30-14-17-4-6-19(32-17)22(29)24-12-21-26-25-20-7-8-27(9-10-28(20)21)13-15-11-16(31-2)3-5-18(15)23/h3-6,11H,7-10,12-14H2,1-2H3,(H,24,29)
• InChIKey: YDBGHPWPUHIOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(2-fluoro-5-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): -1.6148086
• LogD (pH = 7.4): 0.10964535
• Log P: 0.6355354
• 摩尔折射率: 117.7682 cm^3
• 极化性: 43.503284 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: 0.44
• LOG S: -3.69
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6