1-(4-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase编号: 764253
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC1CC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC1CC1)O)CC
• InChI: InChI=1S/C19H32N2O3/c1-4-21(5-2)13-17(22)14-24-18-9-8-16(10-19(18)23-3)12-20-11-15-6-7-15/h8-10,15,17,20,22H,4-7,11-14H2,1-3H3
• InChIKey: SORWFCKTUDRTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• 别名: 1-(4-{[(cyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.408516
• LogD (pH = 7.4): -2.0202632
• Log P: 2.098755
• 摩尔折射率: 97.6532 cm^3
• 极化性: 38.56268 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -1.68
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8