(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 776793
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc2c(OCCO2)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H29N5O3S/c1-28(14-18-7-8-21-22(13-18)32-12-11-31-21)16-23-26-27-24(29(23)15-20-6-4-10-30-20)33-17-19-5-2-3-9-25-19/h2-3,5,7-9,13,20H,4,6,10-12,14-17H2,1H3
• InChIKey: QMKBRACSFJTUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7078141
• LogD (pH = 7.4): 2.359463
• Log P: 2.3781638
• 摩尔折射率: 130.1334 cm^3
• 极化性: 49.918015 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.77
• LOG S: -4.09
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9