N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 481111
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: s1c(c(nc1CCNC(=O)C1Cc2c(OC1)cccc2)C)Cl
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H17ClN2O2S/c1-10-15(17)22-14(19-10)6-7-18-16(20)12-8-11-4-2-3-5-13(11)21-9-12/h2-5,12H,6-9H2,1H3,(H,18,20)
• InChIKey: UKUAQWSXXSCYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.331776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.690246
• LogD (pH = 7.4): 2.6902726
• Log P: 2.690273
• 摩尔折射率: 85.6402 cm^3
• 极化性: 33.643227 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4