N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 630586
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-21-11-10-19(16-6-2-1-3-7-16)24-25(21)13-12-23-22(27)18-14-17-8-4-5-9-20(17)28-15-18/h1-11,18H,12-15H2,(H,23,27)
• InChIKey: GKOLLYXIRUTCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.32527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5074508
• LogD (pH = 7.4): 2.5074508
• Log P: 2.5074508
• 摩尔折射率: 106.8677 cm^3
• 极化性: 40.44598 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5