N-(2-{7-[(2-hydroxy-4-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: 469180
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C21H29N5O4/c1-29-16-5-4-15(17(27)13-16)14-25-9-7-20-24-23-19(26(20)11-10-25)6-8-22-21(28)18-3-2-12-30-18/h4-5,13,18,27H,2-3,6-12,14H2,1H3,(H,22,28)
• InChIKey: HTVNDZXYYVPROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-hydroxy-4-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-hydroxy-4-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-hydroxy-4-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: 8.056437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6470041
• LogD (pH = 7.4): -0.93008506
• Log P: -0.47871098
• 摩尔折射率: 113.4658 cm^3
• 极化性: 42.932816 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.2
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6