7-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 363483
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: n1c2c(sc1CNC(=O)C1Cc3c(OC1)cc(cc3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-23-14-7-6-12-8-13(11-24-16(12)9-14)19(22)20-10-18-21-15-4-2-3-5-17(15)25-18/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,20,22)
• InChIKey: NEMPGZIWGWSALK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8523767
• LogD (pH = 7.4): 2.852782
• Log P: 2.8527877
• 摩尔折射率: 95.8443 cm^3
• 极化性: 37.07814 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 3.44
• LOG S: -4.75
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4