7-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: 512113
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O3/c1-25-15-7-6-13-9-14(12-26-16(13)10-15)19(24)20-11-18-22-21-17-5-3-2-4-8-23(17)18/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: FMXMMDIZUUGESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-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: 7-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: 7-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.012438
• 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: 37.08531 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: 1.3
• LOG S: -2.91
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4