2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 336445
• 分子式: C29H27N5O5S
• 平均质量: 557.62018
• 单一同位素质量: 557.17328999
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H27N5O5S/c1-18-23(33-39-32-18)15-34(2)14-21-11-19(20-8-10-25-26(12-20)38-17-37-25)7-9-24(21)36-16-28(35)30-13-29-31-22-5-3-4-6-27(22)40-29/h3-12H,13-17H2,1-2H3,(H,30,35)
• InChIKey: DPQBOWJHULNIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.449262
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.70735
• LogD (pH = 7.4): 3.365993
• Log P: 3.3861728
• 摩尔折射率: 148.8333 cm^3
• 极化性: 59.54419 Å^3
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.61
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 10