(3R)-N-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxolan-3-amine

• ChemBase编号: 354274
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(CN[C@@H]2CCOC2)cccc1OC)OCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN[C@@H]1CCOC1
• InChI: InChI=1S/C18H28N2O4/c1-21-17-4-2-3-15(13-19-16-5-9-23-14-16)18(17)24-12-8-20-6-10-22-11-7-20/h2-4,16,19H,5-14H2,1H3/t16-/m1/s1
• InChIKey: PNPQCJTZLSZYCA-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxolan-3-amine
• IUPAC传统名: (3R)-N-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)oxolan-3-amine
• 别名: (3R)-N-[3-methoxy-2-(2-morpholin-4-ylethoxy)benzyl]tetrahydrofuran-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.596149
• LogD (pH = 7.4): -0.13951255
• Log P: 0.91762257
• 摩尔折射率: 92.9361 cm^3
• 极化性: 36.760845 Å^3
• 极化表面积: 52.19 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.74
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 8