N-(1-{7-[(3-ethoxy-2-hydroxyphenyl)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: 406668
• 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(c(OCC)ccc1)O)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C23H33N5O4/c1-3-32-19-6-4-5-18(21(19)29)15-27-10-7-20-25-26-22(28(20)12-11-27)16(2)24-23(30)17-8-13-31-14-9-17/h4-6,16-17,29H,3,7-15H2,1-2H3,(H,24,30)
• InChIKey: JOWCUKFEILWGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-2-hydroxyphenyl)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-[(3-ethoxy-2-hydroxyphenyl)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-(3-ethoxy-2-hydroxybenzyl)-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: 9.313493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9428871
• LogD (pH = 7.4): -0.19019783
• Log P: 0.48050058
• 摩尔折射率: 123.0199 cm^3
• 极化性: 46.60234 Å^3
• 极化表面积: 101.74 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: 2
• Log P: -0.99
• LOG S: -3.08
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5