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

• ChemBase编号: 507331
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4ncccc4)cccc3C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C22H27N3O4S/c1-25(17-9-12-30(27,28)15-17)11-8-21(26)24-14-18-13-16-5-4-6-19(22(16)29-18)20-7-2-3-10-23-20/h2-7,10,17-18H,8-9,11-15H2,1H3,(H,24,26)
• InChIKey: IZDKFLKLQRHEQC-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-(pyridin-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-(pyridin-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-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.260656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9207923
• LogD (pH = 7.4): 0.49465215
• Log P: 0.661091
• 摩尔折射率: 114.1813 cm^3
• 极化性: 46.761646 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: 1.48
• LOG S: -3.01
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7