2-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 438018
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N(C(=O)C(C)C)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)C(C)C
• InChI: InChI=1S/C14H21NO2S/c1-11(2)14(16)15(8-12-5-7-18-10-12)9-13-4-3-6-17-13/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
• InChIKey: ZXISOBSTISLQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5840898
• LogD (pH = 7.4): 2.58409
• Log P: 2.58409
• 摩尔折射率: 73.4338 cm^3
• 极化性: 28.571358 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5