N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 699899
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(c(sc1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O3S/c1-12-17(24-11-20-12)5-6-18(21)19-9-13-7-14-3-4-15(22-2)8-16(14)23-10-13/h3-4,8,11,13H,5-7,9-10H2,1-2H3,(H,19,21)
• InChIKey: IRQGPOMAISGZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.165806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0253537
• LogD (pH = 7.4): 2.025683
• Log P: 2.025687
• 摩尔折射率: 93.3587 cm^3
• 极化性: 36.04035 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6