3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoic acid

• ChemBase编号: 694937
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCC(=O)O
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)O)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO4S/c1-12-3-4-16(24-12)13-9-14-11-19(6-5-17(20)21)7-8-23-18(14)15(10-13)22-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: CJZAMSMYAVKLKX-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]propanoic acid
• IUPAC传统名: 3-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
• 别名: 3-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.748971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.548256
• LogD (pH = 7.4): 0.4305173
• Log P: 0.54856014
• 摩尔折射率: 93.4245 cm^3
• 极化性: 37.237312 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.52
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5