2-(pyrrolidin-1-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-oxazepane

• ChemBase编号: 430581
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(c(cc(cc1OC)CN1CC(OCCC1)CN1CCCC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCCOC(C2)CN2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C20H32N2O4/c1-23-18-11-16(12-19(24-2)20(18)25-3)13-22-9-6-10-26-17(15-22)14-21-7-4-5-8-21/h11-12,17H,4-10,13-15H2,1-3H3
• InChIKey: BGTYHHYAZBSEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-oxazepane
• IUPAC传统名: 2-(pyrrolidin-1-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-oxazepane
• 别名: 2-(pyrrolidin-1-ylmethyl)-4-(3,4,5-trimethoxybenzyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.230918
• LogD (pH = 7.4): -0.13950159
• Log P: 1.7672971
• 摩尔折射率: 103.1605 cm^3
• 极化性: 40.426113 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.07
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7