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

• ChemBase编号: 443870
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCNC(=O)N)C1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H21N3O4S/c1-11-2-3-15(26-11)12-8-13-10-21(16(23)4-5-20-18(19)24)6-7-25-17(13)14(22)9-12/h2-3,8-9,22H,4-7,10H2,1H3,(H3,19,20,24)
• InChIKey: GIBDYWRVTPNULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3771524
• LogD (pH = 7.4): 1.3739431
• Log P: 1.3771936
• 摩尔折射率: 98.609 cm^3
• 极化性: 38.70822 Å^3
• 极化表面积: 104.89 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: 1.07
• LOG S: -2.85
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4