N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide

• ChemBase编号: 841773
• 分子式: C26H35NO3S
• 平均质量: 441.626
• 单一同位素质量: 441.23376499
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO3S/c1-26(2)18-21(12-15-30-26)25(28)27(22-8-3-4-9-22)19-20-7-5-10-23(17-20)29-14-13-24-11-6-16-31-24/h5-7,10-11,16-17,21-22H,3-4,8-9,12-15,18-19H2,1-2H3
• InChIKey: CFQCVRBYLNMQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2,2-dimethyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• 别名: N-cyclopentyl-2,2-dimethyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3827343
• LogD (pH = 7.4): 5.3827405
• Log P: 5.3827405
• 摩尔折射率: 125.9239 cm^3
• 极化性: 49.07153 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.88
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8