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

• ChemBase编号: 517301
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C24H35N5O4/c1-4-33-21-15-18(5-6-20(21)31-3)16-28-10-7-22-26-27-23(29(22)12-11-28)17(2)25-24(30)19-8-13-32-14-9-19/h5-6,15,17,19H,4,7-14,16H2,1-3H3,(H,25,30)
• InChIKey: CDOJEKIELDKUCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.870783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3478013
• LogD (pH = 7.4): 0.39257023
• Log P: 0.9715413
• 摩尔折射率: 127.5022 cm^3
• 极化性: 48.50818 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: -0.46
• LOG S: -3.27
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5