5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxybenzoic acid

• ChemBase编号: 662063
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1sc(cc1)C)CCCO)OC
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H23NO4S/c1-13-4-6-15(24-13)12-19(8-3-9-20)11-14-5-7-17(23-2)16(10-14)18(21)22/h4-7,10,20H,3,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: VKYQGQUYWLBFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxybenzoic acid
• 别名: 5-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3146143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33638582
• LogD (pH = 7.4): 0.3212088
• Log P: 0.33749297
• 摩尔折射率: 96.0366 cm^3
• 极化性: 36.547115 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9