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

• ChemBase编号: 498541
• 分子式: C21H28FN5O3
• 平均质量: 417.4771232
• 单一同位素质量: 417.217618
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1)F
• InChI: InChI=1S/C21H28FN5O3/c1-29-16-4-5-17(22)15(13-16)14-26-9-7-20-25-24-19(27(20)11-10-26)6-8-23-21(28)18-3-2-12-30-18/h4-5,13,18H,2-3,6-12,14H2,1H3,(H,23,28)
• InChIKey: DHTTXPMFYLASLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6477431
• LogD (pH = 7.4): 0.07763639
• Log P: 0.6059814
• 摩尔折射率: 111.7013 cm^3
• 极化性: 42.013657 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.68
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6