3-(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 690388
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccncc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H21N3O2S/c1-16-6-7-18(27-16)15-23(14-17-8-10-22-11-9-17)12-13-24-19-4-2-3-5-20(19)26-21(24)25/h2-11H,12-15H2,1H3
• InChIKey: NWKQHGRVFXWWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}ethyl)-1,3-benzoxazol-2-one
• 别名: 3-{2-[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5624424
• LogD (pH = 7.4): 3.324484
• Log P: 4.004353
• 摩尔折射率: 106.4137 cm^3
• 极化性: 40.894512 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.8
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7