N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 678009
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: C(=O)(c1n(ccc1)C)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cccn1C)C1CCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O/c1-18-12-6-11-16(18)17(20)19(2)15-10-5-8-13-7-3-4-9-14(13)15/h3-4,6-7,9,11-12,15H,5,8,10H2,1-2H3
• InChIKey: PBALCZNGLCAULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrole-2-carboxamide
• 别名: N,1-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2080655
• LogD (pH = 7.4): 3.2080655
• Log P: 3.2080655
• 摩尔折射率: 81.2572 cm^3
• 极化性: 30.62966 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.74
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2