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

• ChemBase编号: 677848
• 分子式: C20H17FN2O3S
• 平均质量: 384.4239832
• 单一同位素质量: 384.09439163
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)c1c(F)cncc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncc1F
• InChI: InChI=1S/C20H17FN2O3S/c1-12-2-3-18(27-12)13-8-14-11-23(6-7-26-19(14)17(24)9-13)20(25)15-4-5-22-10-16(15)21/h2-5,8-10,24H,6-7,11H2,1H3
• InChIKey: FQIWXYBXJPCYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3581445
• LogD (pH = 7.4): 3.3549623
• Log P: 3.3582137
• 摩尔折射率: 101.1594 cm^3
• 极化性: 38.973087 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2