N-(1-benzothiophen-5-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 536648
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: C(=O)(C1OCCNC1)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H16N2O2S/c17-14(12-9-15-4-5-18-12)16-8-10-1-2-13-11(7-10)3-6-19-13/h1-3,6-7,12,15H,4-5,8-9H2,(H,16,17)
• InChIKey: PAPWLARQPZEUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)morpholine-2-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.254164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8978679
• LogD (pH = 7.4): 0.7986057
• Log P: 1.295792
• 摩尔折射率: 74.2694 cm^3
• 极化性: 30.231161 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.87
• LOG S: -2.81
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3