7-methoxy-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 334293
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nnc1)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1nncn1C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)22-11-20-21-17(22)6-7-19-18(23)14-8-13-4-5-15(24-3)9-16(13)25-10-14/h4-5,9,11-12,14H,6-8,10H2,1-3H3,(H,19,23)
• InChIKey: DLWJCFQQOIAQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.170099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8903821
• LogD (pH = 7.4): 0.8905336
• Log P: 0.89053553
• 摩尔折射率: 95.5739 cm^3
• 极化性: 36.046528 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6