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

• ChemBase编号: 755538
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C(=O)(c1cnc(C#N)cc1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H17N3O3/c1-23-16-5-3-13-6-12(11-24-17(13)7-16)9-21-18(22)14-2-4-15(8-19)20-10-14/h2-5,7,10,12H,6,9,11H2,1H3,(H,21,22)
• InChIKey: IMXIADACMXAVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.615787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7026242
• LogD (pH = 7.4): 1.7026244
• Log P: 1.7026247
• 摩尔折射率: 88.161 cm^3
• 极化性: 33.541782 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.65
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4