N-ethyl-5-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 553724
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: s1c(ccc1C(=O)NCC)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H22N2O2S/c1-2-19-18(21)17-8-7-16(23-17)15-6-4-3-5-14(15)13-20-9-11-22-12-10-20/h3-8H,2,9-13H2,1H3,(H,19,21)
• InChIKey: MQGKCEODXCIQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• 别名: N-ethyl-5-[2-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.471281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3279748
• LogD (pH = 7.4): 2.5785358
• Log P: 2.6840792
• 摩尔折射率: 94.2091 cm^3
• 极化性: 37.159985 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5