(3S)-3-ethyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]morpholine

• ChemBase编号: 718121
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c1(CN2[C@H](COCC2)CC)c(cc2c(c1)OCCO2)OC
• Canonical SMILES: CC[C@H]1COCCN1Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C16H23NO4/c1-3-13-11-19-5-4-17(13)10-12-8-15-16(9-14(12)18-2)21-7-6-20-15/h8-9,13H,3-7,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: AETZWXRBWGGFON-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]morpholine
• 别名: (3S)-3-ethyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1808908
• LogD (pH = 7.4): 1.9618145
• Log P: 1.9907008
• 摩尔折射率: 80.0386 cm^3
• 极化性: 31.537745 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.79
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4