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}-3-methylbutyl)acetamide

• ChemBase编号: 816571
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-5-30-19-8-6-7-17(21(19)29)14-26-10-9-20-24-25-22(27(20)12-11-26)18(13-15(2)3)23-16(4)28/h6-8,15,18,29H,5,9-14H2,1-4H3,(H,23,28)
• InChIKey: XBYCILXGEYLACN-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}-3-methylbutyl)acetamide
• 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}-3-methylbutyl)acetamide
• 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]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.313475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1095935
• LogD (pH = 7.4): 0.6431157
• Log P: 1.3136839
• 摩尔折射率: 117.9428 cm^3
• 极化性: 44.774643 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 0.83
• LOG S: -3.58
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5