3-methoxy-N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

• ChemBase编号: 332039
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n12c(nnc1CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C24H31N5O3/c1-17(25-23(30)11-15-31-2)24-27-26-22-10-12-28(13-14-29(22)24)16-18-8-9-21(32-3)20-7-5-4-6-19(18)20/h4-9,17H,10-16H2,1-3H3,(H,25,30)
• InChIKey: BOUNXXUMSUYNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-methoxy-N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 3-methoxy-N-(1-{7-[(4-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.083352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93139607
• LogD (pH = 7.4): 0.8122043
• Log P: 1.4037668
• 摩尔折射率: 125.1427 cm^3
• 极化性: 48.6689 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.45
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6