N-[1-(morpholin-4-ylmethyl)cyclopentyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 581534
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: s1c(C(=O)NC2(CN3CCOCC3)CCCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O3S/c22-18(17-6-5-16(25-17)15-4-3-11-24-15)20-19(7-1-2-8-19)14-21-9-12-23-13-10-21/h5-6,15H,1-4,7-14H2,(H,20,22)
• InChIKey: PPRIOPKVPQVWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[1-(4-morpholinylmethyl)cyclopentyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.09847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5147504
• LogD (pH = 7.4): 2.4663181
• Log P: 2.5128388
• 摩尔折射率: 98.8818 cm^3
• 极化性: 38.361023 Å^3
• 极化表面积: 50.8 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: 1.55
• LOG S: -3.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5