N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 623692
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H19N3O2S/c1-14(26-18-9-8-16-5-3-4-6-17(16)12-18)21(25)24(2)13-15-7-10-19-20(11-15)23-27-22-19/h3-12,14H,13H2,1-2H3
• InChIKey: UNYSMNDKBSMYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.280018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3603106
• LogD (pH = 7.4): 4.3603106
• Log P: 4.3603106
• 摩尔折射率: 106.2605 cm^3
• 极化性: 42.99706 Å^3
• 极化表面积: 55.32 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: 3.78
• LOG S: -6.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5