2,6-dimethyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 555755
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1nc(nc(c1)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-17-14-21(27-18(2)26-17)24(29)25-12-13-28-15-20-10-6-7-11-22(20)30-23(16-28)19-8-4-3-5-9-19/h3-11,14,23H,12-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: RWDUVXYDZMUQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5037096
• LogD (pH = 7.4): 3.0478997
• Log P: 3.2994733
• 摩尔折射率: 116.95 cm^3
• 极化性: 44.770668 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.6
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5