N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 496004
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c([nH]cc1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C17H20N2O3/c1-11-15(5-6-18-11)17(20)19-9-12-7-13-3-4-14(21-2)8-16(13)22-10-12/h3-6,8,12,18H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: GAIPBWKUJIGKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9577959
• LogD (pH = 7.4): 1.957796
• Log P: 1.9577961
• 摩尔折射率: 84.8768 cm^3
• 极化性: 32.06654 Å^3
• 极化表面积: 63.35 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.09
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4