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

• ChemBase编号: 369889
• 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)OC)OCCN(C(=O)CNC(=O)N)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CNC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C18H21N3O4S/c1-11-3-4-15(26-11)12-7-13-10-21(16(22)9-20-18(19)23)5-6-25-17(13)14(8-12)24-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H3,19,20,23)
• InChIKey: OOLNVKBNQYOSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.574954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2860749
• LogD (pH = 7.4): 1.2860749
• Log P: 1.2860749
• 摩尔折射率: 98.3919 cm^3
• 极化性: 38.77824 Å^3
• 极化表面积: 93.89 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: 2
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4