2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 447838
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(Cc2nc3c(cc2)cccc3)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H23N3O3S/c1-20(16-9-10-25(23,24)13-16)12-18(22)21(2)11-15-8-7-14-5-3-4-6-17(14)19-15/h3-8,16H,9-13H2,1-2H3
• InChIKey: UJRVCUGHXQMGKQ-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-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23615275
• LogD (pH = 7.4): 0.047172595
• Log P: 0.05224557
• 摩尔折射率: 96.251 cm^3
• 极化性: 39.689564 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.42
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5