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

• ChemBase编号: 617034
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O4S/c1-11-7-16(25-20-11)19(23)21-5-6-24-18-14(10-21)8-13(9-15(18)22)17-4-3-12(2)26-17/h3-4,8-9,16,22H,5-7,10H2,1-2H3
• InChIKey: WPKJWGQKNGHKPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.521121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9180346
• LogD (pH = 7.4): 2.9210267
• Log P: 2.924357
• 摩尔折射率: 98.2547 cm^3
• 极化性: 38.881973 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.39
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2