6-methoxy-N,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 637609
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H22N2O3S/c1-12-14-9-8-13(24-3)10-16(14)25-19(12)20(23)22(2)11-18-21-15-6-4-5-7-17(15)26-18/h8-10H,4-7,11H2,1-3H3
• InChIKey: FXGVUIHJVXJXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6207488
• LogD (pH = 7.4): 3.6211498
• Log P: 3.6211548
• 摩尔折射率: 101.2973 cm^3
• 极化性: 39.355907 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4