N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 691984
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(c(ccs1)C)CN(C(=O)CCN1C(=O)CCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCCCC1=O)Cc1sccc1C
• InChI: InChI=1S/C18H28N2O3S/c1-15-8-13-24-16(15)14-20(11-12-23-2)18(22)7-10-19-9-5-3-4-6-17(19)21/h8,13H,3-7,9-12,14H2,1-2H3
• InChIKey: QBXIAZYQTFMQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9924098
• LogD (pH = 7.4): 1.9924101
• Log P: 1.9924101
• 摩尔折射率: 96.3434 cm^3
• 极化性: 37.08487 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8