N-(2-{7-[(3,5-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: 343543
• 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(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)C2CCCO2)cc(c1)OC
• InChI: InChI=1S/C22H31N5O4/c1-29-17-12-16(13-18(14-17)30-2)15-26-8-6-21-25-24-20(27(21)10-9-26)5-7-23-22(28)19-4-3-11-31-19/h12-14,19H,3-11,15H2,1-2H3,(H,23,28)
• InChIKey: LWSHTGDIBAQWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3,5-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-[(3,5-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-(3,5-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: 14.850796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0182903
• LogD (pH = 7.4): -0.27687937
• Log P: 0.30560824
• 摩尔折射率: 117.9481 cm^3
• 极化性: 44.83664 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: -2.45
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6