2-methyl-N-(2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl}ethyl)propanamide

• ChemBase编号: 602088
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(c(ccs1)C)CN1CC(OCC1)CCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCC1OCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C16H26N2O2S/c1-12(2)16(19)17-6-4-14-10-18(7-8-20-14)11-15-13(3)5-9-21-15/h5,9,12,14H,4,6-8,10-11H2,1-3H3,(H,17,19)
• InChIKey: UIOCOPFYKICRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl}ethyl)propanamide
• 别名: 2-methyl-N-(2-{4-[(3-methyl-2-thienyl)methyl]morpholin-2-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.944457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56109405
• LogD (pH = 7.4): 2.1789513
• Log P: 2.5075567
• 摩尔折射率: 86.7369 cm^3
• 极化性: 33.696068 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6