N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 845155
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-8-9-16-15(10-12)13(2)19(21-16)20(24)23(3)11-17-14-6-4-5-7-18(14)25-22-17/h8-10,21H,4-7,11H2,1-3H3
• InChIKey: YAUFNBFEGOBXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7036815
• LogD (pH = 7.4): 3.7036822
• Log P: 3.7036824
• 摩尔折射率: 99.0223 cm^3
• 极化性: 37.633324 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3