N-cyclopropyl-8-methoxy-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 732075
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H20N2O3S/c1-22-15-4-2-3-12-9-13(11-23-17(12)15)18(21)20(14-5-6-14)10-16-19-7-8-24-16/h2-4,7-8,13-14H,5-6,9-11H2,1H3
• InChIKey: KBIIWOONPDQRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-8-methoxy-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-cyclopropyl-8-methoxy-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-cyclopropyl-8-methoxy-N-(1,3-thiazol-2-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0832253
• LogD (pH = 7.4): 2.0834165
• Log P: 2.0834188
• 摩尔折射率: 90.9557 cm^3
• 极化性: 35.404797 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5