N-(2-{7-[(2,6-dimethoxyphenyl)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: 533399
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1)OC
• InChI: InChI=1S/C22H31N5O4/c1-29-17-5-3-6-18(30-2)16(17)15-26-11-9-21-25-24-20(27(21)13-12-26)8-10-23-22(28)19-7-4-14-31-19/h3,5-6,19H,4,7-15H2,1-2H3,(H,23,28)
• InChIKey: PNBVENXMMFXJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,6-dimethoxyphenyl)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-[(2,6-dimethoxyphenyl)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-(2,6-dimethoxybenzyl)-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: 14.713205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5336326
• LogD (pH = 7.4): 0.03257913
• Log P: 0.30560824
• 摩尔折射率: 117.9481 cm^3
• 极化性: 44.83705 Å^3
• 极化表面积: 90.74 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: -0.26
• LOG S: -2.49
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6