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

• ChemBase编号: 429636
• 分子式: C24H31NO3S
• 平均质量: 413.57284
• 单一同位素质量: 413.20246486
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCc1cscc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO3S/c1-24(2)15-20(9-12-28-24)23(26)25(21-6-7-21)16-19-4-3-5-22(14-19)27-11-8-18-10-13-29-17-18/h3-5,10,13-14,17,20-21H,6-9,11-12,15-16H2,1-2H3
• InChIKey: OPOFTFMFIRZJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,2-dimethyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2,2-dimethyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)oxane-4-carboxamide
• 别名: N-cyclopropyl-2,2-dimethyl-N-{3-[2-(3-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): 4.361162
• LogD (pH = 7.4): 4.361164
• Log P: 4.361164
• 摩尔折射率: 116.8274 cm^3
• 极化性: 45.38626 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8