{5-methyl-7-[5-(1,2-oxazol-3-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 388588
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CN)sc(c2nocc2)cc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C17H16N2O2S/c1-10-6-11-8-12(9-18)21-17(11)13(7-10)15-2-3-16(22-15)14-4-5-20-19-14/h2-7,12H,8-9,18H2,1H3
• InChIKey: KZIUWGSUJADXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[5-(1,2-oxazol-3-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[5-(1,2-oxazol-3-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[7-(5-isoxazol-3-yl-2-thienyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4848773
• LogD (pH = 7.4): 1.5702075
• Log P: 3.4503682
• 摩尔折射率: 86.5084 cm^3
• 极化性: 35.59055 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.84
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3