5-methoxy-1-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 701439
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc2c(o1)cccc2C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N3O3/c1-12-5-4-6-17-19(12)22-18(26-17)11-21-20(24)16-10-13-9-14(25-3)7-8-15(13)23(16)2/h4-10H,11H2,1-3H3,(H,21,24)
• InChIKey: JEPOKOSIOQYRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.585401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7900097
• LogD (pH = 7.4): 2.7900107
• Log P: 2.7900107
• 摩尔折射率: 98.0029 cm^3
• 极化性: 39.350746 Å^3
• 极化表面积: 69.29 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.36
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4