methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 659267
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(ncc1)CCCN(CC1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCCc1nccn1C
• InChI: InChI=1S/C19H27N3O/c1-21(11-5-8-19-20-10-12-22(19)2)15-16-9-13-23-18-7-4-3-6-17(18)14-16/h3-4,6-7,10,12,16H,5,8-9,11,13-15H2,1-2H3
• InChIKey: VJLYATXQTXJVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl](2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5775158
• LogD (pH = 7.4): -0.11934542
• Log P: 2.8101606
• 摩尔折射率: 94.4054 cm^3
• 极化性: 36.4015 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.05
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6