3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 830950
• 分子式: C20H32N2O4S
• 平均质量: 396.54408
• 单一同位素质量: 396.20827851
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(Cc2ccc(cc2)OC)CC(C)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCN(C1CCS(=O)(=O)C1)C)CC(C)C
• InChI: InChI=1S/C20H32N2O4S/c1-16(2)13-22(14-17-5-7-19(26-4)8-6-17)20(23)9-11-21(3)18-10-12-27(24,25)15-18/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: UAAWIOXQXJLPCL-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-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide
• 别名: 3-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-isobutyl-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43870142
• LogD (pH = 7.4): 0.9705151
• Log P: 1.1367637
• 摩尔折射率: 107.7587 cm^3
• 极化性: 42.970158 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9