N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 686093
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H19N3O3S/c1-22(10-12-6-7-15-16(8-12)21-26-20-15)19(23)14-9-13-4-3-5-17(24-2)18(13)25-11-14/h3-8,14H,9-11H2,1-2H3
• InChIKey: FRVVPYRQXXVPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0295238
• LogD (pH = 7.4): 3.029524
• Log P: 3.029524
• 摩尔折射率: 99.6915 cm^3
• 极化性: 39.10923 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: 2.6
• LOG S: -4.11
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4