1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)azepan-4-ol

• ChemBase编号: 718107
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(c(c(OC)ccc1)OCCCN(C)C)CN1CCC(O)CCC1
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)CN1CCCC(CC1)O
• InChI: InChI=1S/C19H32N2O3/c1-20(2)11-6-14-24-19-16(7-4-9-18(19)23-3)15-21-12-5-8-17(22)10-13-21/h4,7,9,17,22H,5-6,8,10-15H2,1-3H3
• InChIKey: CLBAZOCFYKRYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)azepan-4-ol
• IUPAC传统名: 1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)azepan-4-ol
• 别名: 1-{2-[3-(dimethylamino)propoxy]-3-methoxybenzyl}azepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.2184305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.470084
• LogD (pH = 7.4): -1.239797
• Log P: 1.5133265
• 摩尔折射率: 98.7805 cm^3
• 极化性: 38.563007 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.53
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8