N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 855430
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CC1OCCNC1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CC2CNCCO2)sc2c1CCCC2
• InChI: InChI=1S/C17H25N3O3S/c1-2-19-16(22)15-12-5-3-4-6-13(12)24-17(15)20-14(21)9-11-10-18-7-8-23-11/h11,18H,2-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: IZVPHGCMDNIOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(morpholin-2-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-[(morpholin-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.416098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3566452
• LogD (pH = 7.4): 1.3318406
• Log P: 2.2881732
• 摩尔折射率: 94.9091 cm^3
• 极化性: 35.78463 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.08
• LOG S: -3.54
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5