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

• ChemBase编号: 537496
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(nns1)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-14(23-18-17-10)8-19(2)16(20)12-7-11-5-4-6-13(21-3)15(11)22-9-12/h4-6,12H,7-9H2,1-3H3
• InChIKey: JCQMDGLIMODVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7384413
• LogD (pH = 7.4): 1.7384423
• Log P: 1.7384423
• 摩尔折射率: 87.8827 cm^3
• 极化性: 33.39052 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4