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

• ChemBase编号: 790921
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H23NO4S/c1-13-3-4-17(26-13)14-9-15-11-21(7-8-25-18(15)16(22)10-14)19(23)20(5-6-20)12-24-2/h3-4,9-10,22H,5-8,11-12H2,1-2H3
• InChIKey: KIWRADIMCDFUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclopropanecarbonyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[1-(methoxymethyl)cyclopropanecarbonyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2771344
• LogD (pH = 7.4): 3.273925
• Log P: 3.2771754
• 摩尔折射率: 100.8555 cm^3
• 极化性: 39.984894 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4