3-{2-[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 626400
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H22N2O3S/c1-14-7-8-15(24-14)13-19(9-4-12-21)10-11-20-16-5-2-3-6-17(16)23-18(20)22/h2-3,5-8,21H,4,9-13H2,1H3
• InChIKey: YESUYIFEBBWNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-(2-{(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

Provided by Chembridge

• LOG S: -3.49
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.24

JChem

• 摩尔折射率: 95.1157 cm^3
• 极化性: 36.51878 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.933354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09119855
• LogD (pH = 7.4): 1.6385345
• Log P: 2.8674102