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)oxane-4-carboxamide

• ChemBase编号: 319868
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-18(27-26(32)19-10-15-34-16-11-19)25-29-28-24-9-12-30(13-14-31(24)25)17-20-7-8-23(33-2)22-6-4-3-5-21(20)22/h3-8,18-19H,9-17H2,1-2H3,(H,27,32)
• InChIKey: RZBOWNHPCCNIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)oxane-4-carboxamide
• IUPAC传统名: 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)oxane-4-carboxamide
• 别名: 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)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5732815
• LogD (pH = 7.4): 1.1703188
• Log P: 1.7618814
• 摩尔折射率: 132.7406 cm^3
• 极化性: 51.623795 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5