3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 422786
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C24H32N2O4S/c1-19-8-16-31-23(19)24(27)26(18-22-3-2-12-29-22)17-20-4-6-21(7-5-20)30-15-11-25-9-13-28-14-10-25/h4-8,16,22H,2-3,9-15,17-18H2,1H3
• InChIKey: OHURZKIPBZGHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2922115
• LogD (pH = 7.4): 3.409866
• Log P: 3.4830759
• 摩尔折射率: 123.285 cm^3
• 极化性: 47.419754 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -2.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9