N-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 614509
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(N(CCNC1Cc2c(ccc(c2)OC)CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N2O3S/c1-17(21(3,18)19)9-8-16-14-6-4-12-5-7-15(20-2)11-13(12)10-14/h5,7,11,14,16H,4,6,8-10H2,1-3H3
• InChIKey: MVEAMUDINLCADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.113855
• LogD (pH = 7.4): -0.68100786
• Log P: 0.9473865
• 摩尔折射率: 83.9963 cm^3
• 极化性: 33.536934 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5