2-chloro-4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 385264
• 分子式: C20H31ClN2O2
• 平均质量: 366.92534
• 单一同位素质量: 366.20740592
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1cc(CN2CCCN(C(C2)C(C)C)CC2CC2)cc(c1O)Cl
• InChI: InChI=1S/C20H31ClN2O2/c1-14(2)18-13-22(7-4-8-23(18)12-15-5-6-15)11-16-9-17(21)20(24)19(10-16)25-3/h9-10,14-15,18,24H,4-8,11-13H2,1-3H3
• InChIKey: QNRYRPNPKWPOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.402314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5594655
• LogD (pH = 7.4): 1.7593209
• Log P: 2.7051117
• 摩尔折射率: 104.1215 cm^3
• 极化性: 40.868755 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.03
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6