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

• ChemBase编号: 319493
• 分子式: C22H31N5O5
• 平均质量: 445.51204
• 单一同位素质量: 445.23251912
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1OC)OC)OC)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1)OC
• InChI: InChI=1S/C22H31N5O5/c1-29-16-10-18(30-2)17(19(11-16)31-3)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)15-5-9-32-14-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,23,28)
• InChIKey: QYYHFWXLWCFBES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7163725
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.9362044
• LogD (pH = 7.4): -0.5538983
• Log P: -0.4003634
• 摩尔折射率: 119.9679 cm^3
• 极化性: 45.5431 Å^3
• 极化表面积: 99.97 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: 9
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.07
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 5