N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 359964
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: O1c2c(CC(NCc3cc(c(c(c3)OC)OC)Cl)C1)cccc2OC
• Canonical SMILES: COc1cc(CNC2COc3c(C2)cccc3OC)cc(c1OC)Cl
• InChI: InChI=1S/C19H22ClNO4/c1-22-16-6-4-5-13-9-14(11-25-18(13)16)21-10-12-7-15(20)19(24-3)17(8-12)23-2/h4-8,14,21H,9-11H2,1-3H3
• InChIKey: IFCQRCZKNLIZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (3-chloro-4,5-dimethoxybenzyl)(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4036175
• LogD (pH = 7.4): 1.9241173
• Log P: 3.4063308
• 摩尔折射率: 97.0324 cm^3
• 极化性: 38.13812 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.53
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 3