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

• ChemBase编号: 703835
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(ncn2)COC)C1
• Canonical SMILES: COCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-3-4-18(27-13)14-7-15-10-23(5-6-26-20(15)17(24)8-14)19-9-16(11-25-2)21-12-22-19/h3-4,7-9,12,24H,5-6,10-11H2,1-2H3
• InChIKey: XKLLOXIQIITTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.860331
• LogD (pH = 7.4): 3.8680406
• Log P: 3.8714314
• 摩尔折射率: 106.6794 cm^3
• 极化性: 41.07167 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: 2.26
• LOG S: -3.93
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4