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)methanesulfonamide

• ChemBase编号: 347915
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H31N5O4S/c1-5-29-16-8-6-7-15(19(16)26)13-24-10-9-17-21-22-20(25(17)12-11-24)18(14(2)3)23-30(4,27)28/h6-8,14,18,23,26H,5,9-13H2,1-4H3
• InChIKey: HMCNSWQLKSTIGA-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)methanesulfonamide
• 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)methanesulfonamide
• 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}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.218505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9799149
• LogD (pH = 7.4): -0.22841343
• Log P: 0.39493468
• 摩尔折射率: 116.8658 cm^3
• 极化性: 45.231506 Å^3
• 极化表面积: 109.58 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: 9
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.71
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4