N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 433455
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(scc2c1CCCC2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c24-20(19-16-6-2-1-5-15(16)14-26-19)22-13-18(17-7-3-4-8-21-17)23-9-11-25-12-10-23/h3-4,7-8,14,18H,1-2,5-6,9-13H2,(H,22,24)
• InChIKey: GABJHUZRJFBDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.871809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9641383
• LogD (pH = 7.4): 3.0124185
• Log P: 3.0130706
• 摩尔折射率: 103.1776 cm^3
• 极化性: 39.53938 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5