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

• ChemBase编号: 737371
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)cc2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2/c1-21-10-9-13-7-8-14(11-17(13)21)19(23)22(2)12-16-15-5-3-4-6-18(15)24-20-16/h7-11H,3-6,12H2,1-2H3
• InChIKey: IDPITHQEFFLTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9805136
• LogD (pH = 7.4): 2.9805145
• Log P: 2.9805145
• 摩尔折射率: 93.9591 cm^3
• 极化性: 35.86121 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3