N-(1,3-benzoxazol-2-ylmethyl)-4-[(diethylamino)methyl]-5-ethyl-N-methylfuran-2-carboxamide

• ChemBase编号: 710416
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(Cc1nc2c(o1)cccc2)C)CC
• InChI: InChI=1S/C21H27N3O3/c1-5-17-15(13-24(6-2)7-3)12-19(26-17)21(25)23(4)14-20-22-16-10-8-9-11-18(16)27-20/h8-12H,5-7,13-14H2,1-4H3
• InChIKey: VAADCNLSLPJZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-4-[(diethylamino)methyl]-5-ethyl-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-4-[(diethylamino)methyl]-5-ethyl-N-methylfuran-2-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-4-[(diethylamino)methyl]-5-ethyl-N-methyl-2-furamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.11
• LOG S: -4.55
• 质子受体: 5
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 8

JChem

• LogD (pH = 5.5): 0.21770608
• LogD (pH = 7.4): 1.9918389
• Log P: 2.8528404
• 摩尔折射率: 105.639 cm^3
• 质子受体: 3
• 质子供体: 0
• 极化性: 41.13978 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true