N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 778805
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1c(nn2c1nccc2)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N6O2/c30-22(21-26-23-25-11-6-13-29(23)27-21)24-12-14-28-15-18-9-4-5-10-19(18)31-20(16-28)17-7-2-1-3-8-17/h1-11,13,20H,12,14-16H2,(H,24,30)
• InChIKey: HIXGPTNRQVVHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.767111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5445688
• LogD (pH = 7.4): 3.0340931
• Log P: 3.2453287
• 摩尔折射率: 128.6496 cm^3
• 极化性: 44.22907 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5