N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 643409
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nc2c(o1)cccc2C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N3O2/c1-12-8-14(3)21-17(9-12)16(15(4)24-21)10-19(26)23-11-20-25-22-13(2)6-5-7-18(22)27-20/h5-9,24H,10-11H2,1-4H3,(H,23,26)
• InChIKey: FHHVLEVLRBXJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.32002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0105734
• LogD (pH = 7.4): 4.010574
• Log P: 4.0105743
• 摩尔折射率: 106.049 cm^3
• 极化性: 42.446587 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 4.15
• LOG S: -6.49
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4