5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 719784
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C18H23N3O4/c1-11-15(12(2)20-18(23)19-11)17(22)21-8-5-9-25-16-13(10-21)6-4-7-14(16)24-3/h4,6-7,11H,5,8-10H2,1-3H3,(H2,19,20,23)
• InChIKey: XAIDVCNGDRCPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.666305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07457557
• LogD (pH = 7.4): 0.07457465
• Log P: 0.07457675
• 摩尔折射率: 94.1032 cm^3
• 极化性: 35.667534 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2