3-{2-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 852770
• 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(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)CCn1c(=O)oc2c1cccc2)CO
• InChI: InChI=1S/C18H22N2O3S/c1-2-15(12-21)19(11-14-7-10-24-13-14)8-9-20-16-5-3-4-6-17(16)23-18(20)22/h3-7,10,13,15,21H,2,8-9,11-12H2,1H3
• InChIKey: JXZIZAHXRVYDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.1124935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06716705
• LogD (pH = 7.4): 1.8126855
• Log P: 2.9682477
• 摩尔折射率: 94.3527 cm^3
• 极化性: 36.595066 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.51
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 8