N-(1-{7-[(2,6-dimethoxyphenyl)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: 352274
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1OC)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C)OC
• InChI: InChI=1S/C23H33N5O4/c1-16(24-23(29)17-8-13-32-14-9-17)22-26-25-21-7-10-27(11-12-28(21)22)15-18-19(30-2)5-4-6-20(18)31-3/h4-6,16-17H,7-15H2,1-3H3,(H,24,29)
• InChIKey: VHPBDAGICQWNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,6-dimethoxyphenyl)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-[(2,6-dimethoxyphenyl)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-(2,6-dimethoxybenzyl)-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: 12.592264
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1585121
• LogD (pH = 7.4): 0.37226117
• Log P: 0.61473334
• 摩尔折射率: 122.7536 cm^3
• 极化性: 46.671238 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.8
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5