3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 315001
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(Nc1cnccc1)CCNCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1cccnc1)CCNCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(21-15-5-3-9-19-12-15)7-10-20-13-17-16-6-2-1-4-14(16)8-11-23-17/h1-6,9,12,17,20H,7-8,10-11,13H2,(H,21,22)
• InChIKey: NHMYHEKNPWVBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-N-(pyridin-3-yl)propanamide
• 别名: 3-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4776294
• LogD (pH = 7.4): 0.11347239
• Log P: 1.5159003
• 摩尔折射率: 90.2337 cm^3
• 极化性: 34.51695 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.21
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6