N-cyclopentyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 679047
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1cc2oc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H20N2O2S/c1-13-20-17-7-6-15(10-18(17)23-13)19(22)21(16-4-2-3-5-16)11-14-8-9-24-12-14/h6-10,12,16H,2-5,11H2,1H3
• InChIKey: YMHACNIGCTUODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: N-cyclopentyl-2-methyl-N-(3-thienylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6005337
• LogD (pH = 7.4): 3.6005394
• Log P: 3.6005394
• 摩尔折射率: 94.1672 cm^3
• 极化性: 36.98146 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4