N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 523819
• 分子式: C18H16FN3OS
• 平均质量: 341.4025432
• 单一同位素质量: 341.09981137
• SMILES: C1(C(=O)N(Cc2cc3c(nsn3)cc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H16FN3OS/c1-22(11-12-2-7-15-16(10-12)21-24-20-15)17(23)18(8-9-18)13-3-5-14(19)6-4-13/h2-7,10H,8-9,11H2,1H3
• InChIKey: FHPNVNSVGHTELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-fluorophenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8974822
• LogD (pH = 7.4): 3.8974824
• Log P: 3.8974824
• 摩尔折射率: 91.5659 cm^3
• 极化性: 35.565926 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.84
• LOG S: -4.11
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4