3-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 710036
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N(C(=O)CCN1C(=O)CCCCC1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H28N2O3S/c22-18-6-2-1-3-9-20(18)10-7-19(23)21(13-16-8-12-25-15-16)14-17-5-4-11-24-17/h8,12,15,17H,1-7,9-11,13-14H2
• InChIKey: WWAFKOHGIRHVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-oxoazepan-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(2-oxoazepan-1-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8121135
• LogD (pH = 7.4): 1.8121138
• Log P: 1.8121138
• 摩尔折射率: 98.7293 cm^3
• 极化性: 38.279514 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7