2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 571118
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: C(=O)(c1cc(ncc1)CC1Cc2c(OC1)cccc2)N
• Canonical SMILES: NC(=O)c1ccnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O2/c17-16(19)13-5-6-18-14(9-13)8-11-7-12-3-1-2-4-15(12)20-10-11/h1-6,9,11H,7-8,10H2,(H2,17,19)
• InChIKey: BVCOARPCLDWDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7406291
• LogD (pH = 7.4): 1.7501385
• Log P: 1.7502611
• 摩尔折射率: 76.0971 cm^3
• 极化性: 29.015915 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.1
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3