N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase编号: 348942
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4nc(cc(n4)C)C)cccc3C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C23H30N4O4S/c1-15-11-16(2)26-23(25-15)20-6-4-5-17-12-19(31-22(17)20)13-24-21(28)7-9-27(3)18-8-10-32(29,30)14-18/h4-6,11,18-19H,7-10,12-14H2,1-3H3,(H,24,28)
• InChIKey: HGIHBBMNHIHIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• 别名: N~1~-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.216331
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.876413
• LogD (pH = 7.4): 0.5351634
• Log P: 0.70155257
• 摩尔折射率: 132.8324 cm^3
• 极化性: 48.739952 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7