N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamide

• ChemBase编号: 689713
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2cc3c(c([nH]c3cc2)C)C)C)CC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H27N3O3S/c1-13-14(2)21-18-5-4-15(10-17(13)18)11-20-19(23)6-8-22(3)16-7-9-26(24,25)12-16/h4-5,10,16,21H,6-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: UZURSDAWMYPMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.545305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9375999
• LogD (pH = 7.4): 0.47184095
• Log P: 0.6382004
• 摩尔折射率: 103.932 cm^3
• 极化性: 41.802277 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.49
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6