2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase编号: 553572
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(Cc2c(OCC(C)C)cccc2)C)C)CC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CN(C1CCS(=O)(=O)C1)C)C)C
• InChI: InChI=1S/C19H30N2O4S/c1-15(2)13-25-18-8-6-5-7-16(18)11-21(4)19(22)12-20(3)17-9-10-26(23,24)14-17/h5-8,15,17H,9-14H2,1-4H3
• InChIKey: VVJMNZUIVNJIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-(2-isobutoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61590886
• LogD (pH = 7.4): 0.89473546
• Log P: 0.89975095
• 摩尔折射率: 103.0593 cm^3
• 极化性: 41.1319 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8