N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 348877
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(n(c1C)C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2/c1-12-8-16(13(2)20(12)3)18(21)19-10-14-9-15-6-4-5-7-17(15)22-11-14/h4-8,14H,9-11H2,1-3H3,(H,19,21)
• InChIKey: GUQBUJDWFOFCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,2,5-trimethylpyrrole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.305364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5387044
• LogD (pH = 7.4): 2.5387046
• Log P: 2.5387046
• 摩尔折射率: 88.46 cm^3
• 极化性: 33.06506 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.04
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 3