methyl 3-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzoate

• ChemBase编号: 315023
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C26H30N2O6/c1-32-22-8-3-5-19(11-22)13-27-14-23(34-17-18-9-10-18)15-28(16-24(27)29)25(30)20-6-4-7-21(12-20)26(31)33-2/h3-8,11-12,18,23H,9-10,13-17H2,1-2H3
• InChIKey: YBNXCEMINAZHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzoate
• 别名: methyl 3-{[6-(cyclopropylmethoxy)-4-(3-methoxybenzyl)-3-oxo-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.388601
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5817537
• LogD (pH = 7.4): 2.5817537
• Log P: 2.5817537
• 摩尔折射率: 126.4178 cm^3
• 极化性: 48.580975 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.24
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7