N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 486112
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(C(c1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-13(16-11-14-7-3-4-8-15(14)21-16)22(2)19(24)12-23-17-9-5-6-10-18(17)26-20(23)25/h3-11,13,21H,12H2,1-2H3
• InChIKey: VURZKJBSZMTRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.003127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4738967
• LogD (pH = 7.4): 2.4738967
• Log P: 2.4738967
• 摩尔折射率: 97.0757 cm^3
• 极化性: 38.512745 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 2.75
• LOG S: -4.1
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4