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

• ChemBase编号: 773724
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(sc(c1C)CNC(=O)C1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H22N2O2S/c1-11(2)18-20-12(3)16(23-18)9-19-17(21)14-8-13-6-4-5-7-15(13)22-10-14/h4-7,11,14H,8-10H2,1-3H3,(H,19,21)
• InChIKey: RNSGXILSXARVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.125367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1081016
• LogD (pH = 7.4): 3.1090672
• Log P: 3.1090796
• 摩尔折射率: 91.0753 cm^3
• 极化性: 35.26458 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: 2.95
• LOG S: -4.13
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4