N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 821369
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(nnc1)CCC(=O)NC[C@@H]1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=C(CCc1nncn1C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-20-11-18-19-15(20)8-9-16(21)17-10-13-7-6-12-4-2-3-5-14(12)22-13/h2-5,11,13H,6-10H2,1H3,(H,17,21)/t13-/m1/s1
• InChIKey: TUYANKAECJPOMO-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.308632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67076105
• LogD (pH = 7.4): 0.67093277
• Log P: 0.670935
• 摩尔折射率: 84.3116 cm^3
• 极化性: 31.602936 Å^3
• 极化表面积: 69.04 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: 0.85
• LOG S: -2.12
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5