3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 729697
• 分子式: C15H15ClFNO3S
• 平均质量: 343.8009032
• 单一同位素质量: 343.04452025
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)CC1COCCO1
• InChI: InChI=1S/C15H15ClFNO3S/c1-18(7-9-8-20-5-6-21-9)15(19)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-4,9H,5-8H2,1H3
• InChIKey: ZUXZMRJJOZRPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8207402
• LogD (pH = 7.4): 2.8207402
• Log P: 2.8207402
• 摩尔折射率: 82.8634 cm^3
• 极化性: 32.725086 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.52
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3