N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 850751
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H22N2O3S/c1-23-15-6-2-4-12-10-13(11-24-18(12)15)19(22)20-9-8-17-21-14-5-3-7-16(14)25-17/h2,4,6,13H,3,5,7-11H2,1H3,(H,20,22)
• InChIKey: FCENHRAHWDKJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.099189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.644436
• LogD (pH = 7.4): 2.645222
• Log P: 2.645232
• 摩尔折射率: 95.9427 cm^3
• 极化性: 37.079494 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.09
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5