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

• ChemBase编号: 596327
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCNC(=O)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCNC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-3-4-16(25-12)13-9-14-11-21(6-5-20-18(19)22)7-8-24-17(14)15(10-13)23-2/h3-4,9-10H,5-8,11H2,1-2H3,(H3,19,20,22)
• InChIKey: AICKBOHYPLZIAQ-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]ethyl}urea
• IUPAC传统名: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethylurea
• 别名: N-{2-[9-methoxy-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: 14.967123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0279026
• LogD (pH = 7.4): 2.118353
• Log P: 2.1863265
• 摩尔折射率: 98.7108 cm^3
• 极化性: 39.069942 Å^3
• 极化表面积: 76.82 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: 2.18
• LOG S: -3.7
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5