N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 631424
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1C(C(=O)N(Cc2cc(OC)ccc2)CCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O4S/c1-18(2)17(22)19-15(12-25-18)16(21)20(8-9-23-3)11-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: HILIVOKLFKDRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.100238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2274566
• LogD (pH = 7.4): 1.2273809
• Log P: 1.2274576
• 摩尔折射率: 98.849 cm^3
• 极化性: 38.569637 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7