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

• ChemBase编号: 449128
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)sc2c(c1)cccc2
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H24N2O3S/c22-18(17-11-15-5-1-2-6-16(15)25-17)21-9-10-24-14-19(23,13-21)12-20-7-3-4-8-20/h1-2,5-6,11,23H,3-4,7-10,12-14H2
• InChIKey: NNDQDLHPPXPTRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4214516
• LogD (pH = 7.4): 0.17231119
• Log P: 1.7790778
• 摩尔折射率: 98.5407 cm^3
• 极化性: 39.140255 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: 2.71
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3