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

• ChemBase编号: 744024
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(c(sc1CCC)CNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H22N2O2S/c1-3-6-17-20-12(2)16(23-17)10-19-18(21)14-9-13-7-4-5-8-15(13)22-11-14/h4-5,7-8,14H,3,6,9-11H2,1-2H3,(H,19,21)
• InChIKey: RCJGMNZXJBJIIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.133023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0094645
• LogD (pH = 7.4): 3.0106468
• Log P: 3.0106618
• 摩尔折射率: 91.1018 cm^3
• 极化性: 35.26449 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.13
• LOG S: -4.28
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5