N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase编号: 437614
• 分子式: C21H25ClN2O4S2
• 平均质量: 469.0172
• 单一同位素质量: 468.09442697
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(cc(c4cscc4)cc3Cl)C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C21H25ClN2O4S2/c1-24(17-4-7-30(26,27)13-17)5-2-20(25)23-11-18-9-16-8-15(14-3-6-29-12-14)10-19(22)21(16)28-18/h3,6,8,10,12,17-18H,2,4-5,7,9,11,13H2,1H3,(H,23,25)
• InChIKey: QPLUYVJIXHVKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-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-chloro-5-(thiophen-3-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-chloro-5-(3-thienyl)-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: 14.700522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30159226
• LogD (pH = 7.4): 1.7110379
• Log P: 1.8773998
• 摩尔折射率: 118.6208 cm^3
• 极化性: 48.219967 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7