N-(1-{7-[(4-methoxy-3-methylphenyl)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: 407275
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H33N5O3/c1-16-14-18(4-5-20(16)30-3)15-27-9-6-21-25-26-22(28(21)11-10-27)17(2)24-23(29)19-7-12-31-13-8-19/h4-5,14,17,19H,6-13,15H2,1-3H3,(H,24,29)
• InChIKey: APARKUUHBZFAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylbenzyl)-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: 12.969458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1171025
• LogD (pH = 7.4): 0.63852465
• Log P: 1.285826
• 摩尔折射率: 121.3316 cm^3
• 极化性: 45.89988 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.48
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5