1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 472424
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)C(CN(C)C)(O)C)cc(c1OC)OC
• InChI: InChI=1S/C24H34N2O5/c1-24(27,16-25(2)3)19-7-8-20-18(13-19)15-26(9-10-31-20)14-17-11-21(28-4)23(30-6)22(12-17)29-5/h7-8,11-13,27H,9-10,14-16H2,1-6H3
• InChIKey: CPCFMNKKQAKTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.746007
• LogD (pH = 7.4): 0.9651996
• Log P: 2.4285443
• 摩尔折射率: 122.2405 cm^3
• 极化性: 47.657852 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.31
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 4