N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 530316
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-6-15(22)21-17(20-11)25-10-16(23)19-9-12-4-5-14-13(7-12)8-18(2,3)24-14/h4-7H,8-10H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: MRBWRDPJAVHISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9538927
• LogD (pH = 7.4): 1.9355023
• Log P: 1.9541343
• 摩尔折射率: 99.4816 cm^3
• 极化性: 37.574535 Å^3
• 极化表面积: 79.79 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: 2.57
• LOG S: -4.02
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5