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

• ChemBase编号: 321400
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4ncccc4C)cccc3C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C23H29N3O4S/c1-16-5-4-10-24-22(16)20-7-3-6-17-13-19(30-23(17)20)14-25-21(27)8-11-26(2)18-9-12-31(28,29)15-18/h3-7,10,18-19H,8-9,11-15H2,1-2H3,(H,25,27)
• InChIKey: GLFLAEYSRKWONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41970035
• LogD (pH = 7.4): 1.0079136
• Log P: 1.1745124
• 摩尔折射率: 119.2225 cm^3
• 极化性: 48.525436 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.65
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7