(1-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}cyclopentyl)methanol

• ChemBase编号: 495788
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: c12c(OCCC(C1)CN(CC1(CO)CCCC1)C)cccc2
• Canonical SMILES: OCC1(CCCC1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H29NO2/c1-20(14-19(15-21)9-4-5-10-19)13-16-8-11-22-18-7-3-2-6-17(18)12-16/h2-3,6-7,16,21H,4-5,8-15H2,1H3
• InChIKey: NLDAQFHUTCMOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}cyclopentyl)methanol
• 别名: (1-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30984095
• LogD (pH = 7.4): 0.61283606
• Log P: 3.1485853
• 摩尔折射率: 90.4767 cm^3
• 极化性: 35.56648 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.56
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5