N-(1-{7-[(4-phenylphenyl)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: 400419
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C27H33N5O2/c1-20(28-27(33)24-12-17-34-18-13-24)26-30-29-25-11-14-31(15-16-32(25)26)19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,20,24H,11-19H2,1H3,(H,28,33)
• InChIKey: JVLBNWZORIYIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-phenylphenyl)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-phenylphenyl)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-biphenylylmethyl)-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: 12.978579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09547303
• LogD (pH = 7.4): 1.8614236
• Log P: 2.5773013
• 摩尔折射率: 134.9634 cm^3
• 极化性: 52.557716 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6