methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 716484
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23N3OS/c1-21(12-14-9-10-18(24-14)17-8-5-11-23-17)13-19-20-15-6-3-4-7-16(15)22(19)2/h3-4,6-7,9-10,17H,5,8,11-13H2,1-2H3
• InChIKey: YPXNLOZDOGHWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1752112
• LogD (pH = 7.4): 3.483745
• Log P: 3.6088784
• 摩尔折射率: 97.7998 cm^3
• 极化性: 39.036366 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.84
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5