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}-2-methylpropyl)propanamide

• ChemBase编号: 446430
• 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)CC)C(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCn2c(CC1)nnc2C(C(C)C)NC(=O)CC
• InChI: InChI=1S/C22H33N5O3/c1-5-19(28)23-20(15(3)4)22-25-24-18-10-11-26(12-13-27(18)22)14-16-8-7-9-17(21(16)29)30-6-2/h7-9,15,20,29H,5-6,10-14H2,1-4H3,(H,23,28)
• InChIKey: VSDUJVNTOUBEJE-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}-2-methylpropyl)propanamide
• 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}-2-methylpropyl)propanamide
• 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]-2-methylpropyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.313385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.775508
• LogD (pH = 7.4): 0.9772171
• Log P: 1.6476389
• 摩尔折射率: 117.8917 cm^3
• 极化性: 44.774628 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: -3.1
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4