1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 626038
• 分子式: C25H31NO4S
• 平均质量: 441.58294
• 单一同位素质量: 441.19737948
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C25H31NO4S/c1-3-4-8-24(27)26-11-13-29-25-20(16-26)14-19(23-10-9-18(2)31-23)15-22(25)30-17-21-7-5-6-12-28-21/h3,9-10,14-15,21H,1,4-8,11-13,16-17H2,2H3
• InChIKey: CEPHYRMQGZVQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(5-methyl-2-thienyl)-4-(4-pentenoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8737464
• LogD (pH = 7.4): 4.8737464
• Log P: 4.8737464
• 摩尔折射率: 123.6404 cm^3
• 极化性: 49.018585 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7