2-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 409683
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(CN2Cc3c(OCCC2)c(OC)ccc3)nccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-23-16-7-2-5-13-11-20(9-4-10-24-17(13)16)12-15-14(18(21)22)6-3-8-19-15/h2-3,5-8H,4,9-12H2,1H3,(H,21,22)
• InChIKey: OWXUZUBYASVEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]pyridine-3-carboxylic acid
• 别名: 2-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.172507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8938877
• LogD (pH = 7.4): -1.3471421
• Log P: -0.88803405
• 摩尔折射率: 89.6132 cm^3
• 极化性: 34.556545 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.59
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4