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

• ChemBase编号: 494668
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(NC(C(=O)NC[C@@H]1Oc2c(CC1)cccc2)(C)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NC[C@H]1CCc2c(O1)cccc2)(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-19(2,21-17(22)16-8-5-11-25-16)18(23)20-12-14-10-9-13-6-3-4-7-15(13)24-14/h3-8,11,14H,9-10,12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1
• InChIKey: FEPDICMAKZDCCN-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.218752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0449643
• LogD (pH = 7.4): 3.0449643
• Log P: 3.0449643
• 摩尔折射率: 97.0667 cm^3
• 极化性: 37.25882 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.48
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5