2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 496479
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: c12c(OCO2)cc(CN(Cc2cscc2)C(CO)CC)cc1OC
• Canonical SMILES: CCC(N(Cc1cc(OC)c2c(c1)OCO2)Cc1ccsc1)CO
• InChI: InChI=1S/C18H23NO4S/c1-3-15(10-20)19(8-13-4-5-24-11-13)9-14-6-16(21-2)18-17(7-14)22-12-23-18/h4-7,11,15,20H,3,8-10,12H2,1-2H3
• InChIKey: WJULKDROLHAYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(7-methoxy-1,3-benzodioxol-5-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49065334
• LogD (pH = 7.4): 2.2647765
• Log P: 3.1341152
• 摩尔折射率: 93.7843 cm^3
• 极化性: 36.76005 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.49
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8