6-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 739440
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O3S/c22-18(17-16-6-2-1-5-15(16)11-25-17)21-9-10-24-14-19(23,13-21)12-20-7-3-4-8-20/h11,23H,1-10,12-14H2
• InChIKey: IPIOBRFKJHTFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0762696
• LogD (pH = 7.4): 0.5065273
• Log P: 2.135749
• 摩尔折射率: 99.7886 cm^3
• 极化性: 38.12781 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3