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

• ChemBase编号: 507715
• 分子式: C14H13ClFNO3S
• 平均质量: 329.7743232
• 单一同位素质量: 329.02887018
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCC1COCCO1
• InChI: InChI=1S/C14H13ClFNO3S/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(18)17-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,17,18)
• InChIKey: SRRJXNUWVUCORG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.597064
• LogD (pH = 7.4): 2.5970638
• Log P: 2.597064
• 摩尔折射率: 77.9667 cm^3
• 极化性: 30.900331 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3