N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,4-dithiepan-6-amine

• ChemBase编号: 686179
• 分子式: C15H21NOS2
• 平均质量: 295.46334
• 单一同位素质量: 295.1064563
• SMILES: O1c2c(CC(C1)CNC1CSCCSC1)cccc2
• Canonical SMILES: C1CSCC(CS1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H21NOS2/c1-2-4-15-13(3-1)7-12(9-17-15)8-16-14-10-18-5-6-19-11-14/h1-4,12,14,16H,5-11H2
• InChIKey: BPOFICDASSKJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,4-dithiepan-6-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,4-dithiepan-6-amine
• 别名: (3,4-dihydro-2H-chromen-3-ylmethyl)1,4-dithiepan-6-ylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.61571825
• LogD (pH = 7.4): 0.519356
• Log P: 2.5491908
• 摩尔折射率: 85.5248 cm^3
• 极化性: 33.701744 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.88
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3