N-methyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 348958
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(N(CC1OCCCC1)C)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(s1)CNc1cccc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H26N2O2S/c1-15-9-10-19(25-15)13-21-17-7-5-6-16(12-17)20(23)22(2)14-18-8-3-4-11-24-18/h5-7,9-10,12,18,21H,3-4,8,11,13-14H2,1-2H3
• InChIKey: OOBVIRSGEXMLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-{[(5-methylthiophen-2-yl)methyl]amino}-N-(oxan-2-ylmethyl)benzamide
• 别名: N-methyl-3-{[(5-methyl-2-thienyl)methyl]amino}-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.24871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8895488
• LogD (pH = 7.4): 3.8903787
• Log P: 3.8903894
• 摩尔折射率: 104.5381 cm^3
• 极化性: 39.00085 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6