7-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 428754
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H23N3O3S/c1-24-16-4-3-13-9-14(11-25-17(13)10-16)18(23)20-7-5-15-12-26-19-21-6-2-8-22(15)19/h3-4,10,12,14H,2,5-9,11H2,1H3,(H,20,23)
• InChIKey: GXJWAAJVZCANFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.289287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24600445
• LogD (pH = 7.4): 1.005158
• Log P: 1.12137
• 摩尔折射率: 103.7431 cm^3
• 极化性: 39.365704 Å^3
• 极化表面积: 63.16 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: 1.37
• LOG S: -3.09
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5