4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 515078
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H30N2O3S/c23-19(18-12-16-6-2-1-3-7-17(16)26-18)22-10-11-25-15-20(24,14-22)13-21-8-4-5-9-21/h12,24H,1-11,13-15H2
• InChIKey: PSHWBQMYVDFLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49811336
• LogD (pH = 7.4): 1.0858078
• Log P: 2.712757
• 摩尔折射率: 104.3277 cm^3
• 极化性: 39.966812 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: 3.19
• LOG S: -3.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3