3-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol

• ChemBase编号: 631890
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1nc2c([nH]1)cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H21N3OS/c1-13-7-8-14(22-13)11-20(9-4-10-21)12-17-18-15-5-2-3-6-16(15)19-17/h2-3,5-8,21H,4,9-12H2,1H3,(H,18,19)
• InChIKey: HSABXCBFKFIEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• IUPAC传统名: 3-[(1H-1,3-benzodiazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]propan-1-ol
• 别名: 3-{(1H-benzimidazol-2-ylmethyl)[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 11.480148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.078689
• LogD (pH = 7.4): 2.6477334
• Log P: 2.9271402
• 摩尔折射率: 90.5547 cm^3
• 极化性: 36.008995 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.11
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7