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

• ChemBase编号: 616491
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)22-11-19-20-16(22)9-21(3)18(23)14-8-13-6-5-7-15(24-4)17(13)25-10-14/h5-7,11-12,14H,8-10H2,1-4H3
• InChIKey: MEXBDAZMKSKACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8770866
• LogD (pH = 7.4): 0.87719744
• Log P: 0.8771989
• 摩尔折射率: 95.7712 cm^3
• 极化性: 36.047085 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5