methyl 3-[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]carbamoyl]benzoate

• ChemBase编号: 409535
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)c1cc(C(=O)OC)ccc1
• Canonical SMILES: OCCCN(C(=O)c1cccc(c1)C(=O)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21NO4S/c1-13-7-8-16(24-13)12-19(9-4-10-20)17(21)14-5-3-6-15(11-14)18(22)23-2/h3,5-8,11,20H,4,9-10,12H2,1-2H3
• InChIKey: IDUYJQFTFYQUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9277883
• LogD (pH = 7.4): 2.9277883
• Log P: 2.9277883
• 摩尔折射率: 94.6716 cm^3
• 极化性: 35.60577 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.2
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8