3-[(1-benzothiophen-5-ylmethyl)amino]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 758933
• 分子式: C18H17FN2OS
• 平均质量: 328.4037832
• 单一同位素质量: 328.10456239
• SMILES: N(C(=O)CCNCc1cc2c(scc2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H17FN2OS/c19-15-3-1-2-4-16(15)21-18(22)7-9-20-12-13-5-6-17-14(11-13)8-10-23-17/h1-6,8,10-11,20H,7,9,12H2,(H,21,22)
• InChIKey: MNMMHTGLUMMYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-benzothiophen-5-ylmethyl)amino]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[(1-benzothiophen-5-ylmethyl)amino]-N-(2-fluorophenyl)propanamide
• 别名: 3-[(1-benzothien-5-ylmethyl)amino]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.939763
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.62458307
• LogD (pH = 7.4): 2.031329
• Log P: 3.6996193
• 摩尔折射率: 91.9238 cm^3
• 极化性: 35.818233 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.7
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6