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

• ChemBase编号: 633284
• 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)c(OC)ccc3)CCCC2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-23-15-7-4-5-12-9-13(11-24-18(12)15)19(22)20-10-17-21-14-6-2-3-8-16(14)25-17/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,20,22)
• InChIKey: XQVDVANKMATHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.209078
• 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: 37.079636 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: 3.46
• LOG S: -4.77
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4