N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide

• ChemBase编号: 397901
• 分子式: C21H31N5O4S
• 平均质量: 449.56694
• 单一同位素质量: 449.2096755
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCn2c(CC1)nnc2CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N5O4S/c1-15(2)31(27,28)22-12-21-24-23-20-6-7-25(8-9-26(20)21)13-16(3)10-17-4-5-18-19(11-17)30-14-29-18/h4-5,11,15-16,22H,6-10,12-14H2,1-3H3
• InChIKey: QKAXUNDMAVGLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-({7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.445481
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7451769
• LogD (pH = 7.4): -0.022652116
• Log P: 1.0984294
• 摩尔折射率: 119.1931 cm^3
• 极化性: 46.34249 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 0.78
• LOG S: -2.69
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6