4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 659967
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)COC)C1
• Canonical SMILES: COCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-3-4-6-19(15)16-9-17-12-25(7-8-28-22(17)20(26)10-16)21-11-18(13-27-2)23-14-24-21/h3-6,9-11,14,26H,7-8,12-13H2,1-2H3
• InChIKey: RWGICGGVRRTYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9507537
• LogD (pH = 7.4): 3.9592528
• Log P: 3.9618437
• 摩尔折射率: 109.7744 cm^3
• 极化性: 42.42194 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.04
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4