N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 755099
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCn2cncc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-14-19-4-1-2-5-21(19)28-16-20)26(15-18-6-8-23-9-7-18)12-3-11-25-13-10-24-17-25/h1-2,4-10,13,17,20H,3,11-12,14-16H2
• InChIKey: PPQJJEIYTVPATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1503407
• LogD (pH = 7.4): 1.7224958
• Log P: 1.7927805
• 摩尔折射率: 107.3949 cm^3
• 极化性: 41.314423 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.03
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7