N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 554082
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: s1c(c(nc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C)Cl
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H19ClN2O3S/c1-10-16(18)24-14(20-10)6-7-19-17(21)12-8-11-4-3-5-13(22-2)15(11)23-9-12/h3-5,12H,6-9H2,1-2H3,(H,19,21)
• InChIKey: IXPNHQGQYLPQTM-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]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.5325747
• LogD (pH = 7.4): 2.5326014
• Log P: 2.5326018
• 摩尔折射率: 92.1034 cm^3
• 极化性: 36.18936 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.267321
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1