4-cyclopropanecarbonyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 641170
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C18H19NO3S/c1-11-2-5-16(23-11)13-8-14-10-19(18(21)12-3-4-12)6-7-22-17(14)15(20)9-13/h2,5,8-9,12,20H,3-4,6-7,10H2,1H3
• InChIKey: UHAQDSLRBBRDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3587646
• LogD (pH = 7.4): 3.3555553
• Log P: 3.358806
• 摩尔折射率: 89.8286 cm^3
• 极化性: 35.604584 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2