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

• ChemBase编号: 478254
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CCNC(=O)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCNC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C19H23N3O4S/c1-12-3-4-16(27-12)13-9-14-11-22(17(23)5-6-21-19(20)24)7-8-26-18(14)15(10-13)25-2/h3-4,9-10H,5-8,11H2,1-2H3,(H3,20,21,24)
• InChIKey: HBGLMLJAUUVVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-oxopropyl}urea
• IUPAC传统名: 3-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-oxopropylurea
• 别名: N-{3-[9-methoxy-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: 14.83758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5230876
• LogD (pH = 7.4): 1.5230876
• Log P: 1.5230876
• 摩尔折射率: 103.0913 cm^3
• 极化性: 40.61421 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.49
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5