4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 754322
• 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)c1)O)OCCN(C2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-3-4-18(27-13)15-7-16-12-23(5-6-26-19(16)17(24)8-15)11-14-9-21-20(25-2)22-10-14/h3-4,7-10,24H,5-6,11-12H2,1-2H3
• InChIKey: VGEBIXZECZFEQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1262574
• LogD (pH = 7.4): 3.6572812
• Log P: 3.6741927
• 摩尔折射率: 105.8443 cm^3
• 极化性: 41.45517 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.81
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4