8-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 833271
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O3/c1-25-15-7-5-6-13-10-14(12-26-18(13)15)19(24)20-11-17-22-21-16-8-3-2-4-9-23(16)17/h5-7,14H,2-4,8-12H2,1H3,(H,20,24)
• InChIKey: XJNRIOCWNGGXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.023069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1189618
• LogD (pH = 7.4): 1.1193391
• Log P: 1.1193448
• 摩尔折射率: 98.2451 cm^3
• 极化性: 37.086807 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4