N-cyclopropyl-2-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 762156
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H20N2O3S/c1-23-8-6-18-20-16-5-2-14(10-17(16)24-18)19(22)21(15-3-4-15)11-13-7-9-25-12-13/h2,5,7,9-10,12,15H,3-4,6,8,11H2,1H3
• InChIKey: GQCSBXTYNOUGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7742906
• LogD (pH = 7.4): 2.7742934
• Log P: 2.7742934
• 摩尔折射率: 96.118 cm^3
• 极化性: 37.681942 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7