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

• ChemBase编号: 587666
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1(c(C(=O)NCC2Cc3c(OC2)cccc3)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O2/c21-18(16-5-3-9-20(16)15-7-8-15)19-11-13-10-14-4-1-2-6-17(14)22-12-13/h1-6,9,13,15H,7-8,10-12H2,(H,19,21)
• InChIKey: HZNDQOMMCFPYNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.723164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5251474
• LogD (pH = 7.4): 2.5251477
• Log P: 2.5251477
• 摩尔折射率: 85.2493 cm^3
• 极化性: 32.492462 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.15
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4