N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 401908
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1c(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-19-15(20)9-8-13(18-19)16(21)17-10-12-7-6-11-4-2-3-5-14(11)22-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,17,21)/t12-/m1/s1
• InChIKey: KEOIULMJHJXMBU-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8715925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4913799
• LogD (pH = 7.4): 1.4913797
• Log P: 1.4913799
• 摩尔折射率: 81.9809 cm^3
• 极化性: 30.814135 Å^3
• 极化表面积: 71.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.11
• 极化表面积: 73.22 Å^2