{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea

• ChemBase编号: 572846
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-2-3-15(24-11)12-8-13-10-20(5-4-19-17(18)22)6-7-23-16(13)14(21)9-12/h2-3,8-9,21H,4-7,10H2,1H3,(H3,18,19,22)
• InChIKey: BTIVZTQRGUMCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethylurea
• 别名: N-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.522971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1101998
• LogD (pH = 7.4): 1.9977367
• Log P: 2.0404325
• 摩尔折射率: 94.2285 cm^3
• 极化性: 37.158947 Å^3
• 极化表面积: 87.82 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: 3
• Log P: 1.56
• LOG S: -3.07
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4